ChemFOnt: Showing chemical card for 2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid (CFc000125653)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:32 UTC

Chemfont ID

CFc000125653

Molecule Identification

Common Name

2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

Definition

2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review a small amount of articles have been published on 2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoate	Generator

Chemical Formula

C₁₉H₂₅NO₄

Average Molecular Weight

331.412

Monoisotopic Molecular Weight

331.178358289

IUPAC Name

2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid

Traditional Name

2-benzyl-4-(1-hydroxy-octahydroisoindol-2-yl)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

OC1C2CCCCC2CN1C(=O)CC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C19H25NO4/c21-17(20-12-14-8-4-5-9-16(14)18(20)22)11-15(19(23)24)10-13-6-2-1-3-7-13/h1-3,6-7,14-16,18,22H,4-5,8-12H2,(H,23,24)

InChI Key

LMVPLMUVSVUGDC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Isoindoline
Isoindole
Isoindole or derivatives
N-acylpyrrolidine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145244)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.45	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.39 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145244

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid (CFc000125653)

MOL for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

3D MOL for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

3D SDF for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

3D-SDF for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

PDB for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

3D PDB for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

SMILES for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

INCHI for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

Structure for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)

3D Structure for CFc000125653 (2-benzyl-4-(1-hydroxy-octahydro-1H-isoindol-2-yl)-4-oxobutanoic acid)