ChemFOnt: Showing chemical card for 4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester (CFc000238187)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:12:12 UTC

Chemfont ID

CFc000238187

Molecule Identification

Common Name

4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester

Definition

4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on 4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotate ethyl ester	Generator
Ethyl 1-[3-(oxolan-2-yl)propyl]-4-phenylpiperidine-4-carboxylic acid	Generator

Chemical Formula

C₂₁H₃₁NO₃

Average Molecular Weight

345.483

Monoisotopic Molecular Weight

345.230393862

IUPAC Name

ethyl 1-[3-(oxolan-2-yl)propyl]-4-phenylpiperidine-4-carboxylate

Traditional Name

ethyl 1-[3-(oxolan-2-yl)propyl]-4-phenylpiperidine-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1(CCN(CCCC2CCCO2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H31NO3/c1-2-24-20(23)21(18-8-4-3-5-9-18)12-15-22(16-13-21)14-6-10-19-11-7-17-25-19/h3-5,8-9,19H,2,6-7,10-17H2,1H3

InChI Key

QHDJAMFGKRJOLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Piperidinecarboxylic acid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.011 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.45	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.25 m³·mol⁻¹	ChemAxon
Polarizability	40.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0258665

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16749

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester (CFc000238187)

MOL for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

3D MOL for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

3D SDF for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

3D-SDF for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

PDB for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

3D PDB for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

SMILES for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

INCHI for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

Structure for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)

3D Structure for CFc000238187 (4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester)