ChemFOnt: Showing chemical card for 3-(1H-Pyrrol-2-yl)propanoic Acid (CFc000225304)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:33 UTC

Chemfont ID

CFc000225304

Molecule Identification

Common Name

3-(1H-Pyrrol-2-yl)propanoic Acid

Definition

3-(1H-Pyrrol-2-yl)propanoic Acid belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions. Based on a literature review a small amount of articles have been published on 3-(1H-Pyrrol-2-yl)propanoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1H-Pyrrol-2-yl)propanoate	Generator

Chemical Formula

C₇H₉NO₂

Average Molecular Weight

139.154

Monoisotopic Molecular Weight

139.063328534

IUPAC Name

3-(1H-pyrrol-2-yl)propanoic acid

Traditional Name

3-(1H-pyrrol-2-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1=CC=CN1

InChI Identifier

InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)

InChI Key

XDNDSAQVXNZKGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as substituted pyrroles. These are heterocyclic compounds containing a pyrrole ring substituted at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Substituted pyrroles

Alternative Parents

Substituents

Substituted pyrrole
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	102 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.9	ChemAxon
logS	-0.13	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.76 m³·mol⁻¹	ChemAxon
Polarizability	14.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245768

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9461488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11286501

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(1H-Pyrrol-2-yl)propanoic Acid (CFc000225304)

MOL for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

3D MOL for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

3D SDF for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

3D-SDF for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

PDB for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

3D PDB for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

SMILES for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

INCHI for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

Structure for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)

3D Structure for CFc000225304 (3-(1H-Pyrrol-2-yl)propanoic Acid)