ChemFOnt: Showing chemical card for (2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CFc000222856)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:01 UTC

Chemfont ID

CFc000222856

Molecule Identification

Common Name

(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

Definition

(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on (2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate	Generator
4-(2H-1,3-Benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate	HMDB

Chemical Formula

C₂₉H₃₈N₂O₆

Average Molecular Weight

510.631

Monoisotopic Molecular Weight

510.272986952

IUPAC Name

4-(2H-1,3-benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

Traditional Name

4-(2H-1,3-benzodioxol-5-yl)-1-[(dibutylcarbamoyl)methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCN(CCCC)C(=O)CN1CC(C(C1C1=CC=C(OC)C=C1)C(O)=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)

InChI Key

MOTJMGVDPWRKOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

2-phenylpyrrolidine
Alpha-amino acid or derivatives
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Pyrrolidine carboxylic acid
Methoxybenzene
Pyrrolidine carboxylic acid or derivatives
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Carboxamide group
Azacycle
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	4.09	ALOGPS
logP	1.76	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	8.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.54 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.14 m³·mol⁻¹	ChemAxon
Polarizability	57.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0242606

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8089959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9914310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CFc000222856)

MOL for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

3D MOL for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

3D SDF for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

3D-SDF for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

PDB for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

3D PDB for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

SMILES for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

INCHI for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

Structure for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)

3D Structure for CFc000222856 ((2S,3S,4R)-4-(1,3-Benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid)