ChemFOnt: Showing chemical card for (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid (CFc000224270)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:36 UTC

Chemfont ID

CFc000224270

Molecule Identification

Common Name

(2S,4R)-4-Aminopyrrolidine-2-carboxylic acid

Definition

4-aminopyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 4-aminopyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Aminopyrrolidine-2-carboxylate	Generator
4-APCA	MeSH

Chemical Formula

C₅H₁₀N₂O₂

Average Molecular Weight

130.147

Monoisotopic Molecular Weight

130.07422757

IUPAC Name

4-aminopyrrolidine-2-carboxylic acid

Traditional Name

4-aminopyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1CNC(C1)C(O)=O

InChI Identifier

InChI=1S/C5H10N2O2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2,6H2,(H,8,9)

InChI Key

SHINASQYHDCLEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Proline and derivatives

Alternative Parents

Substituents

Proline or derivatives
Alpha-amino acid
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine
Amino acid
Carboxylic acid
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	307 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-3.8	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	1.91	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	75.35 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	31.04 m³·mol⁻¹	ChemAxon
Polarizability	12.85 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

HMDB0244734

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,4R)-4-Aminopyrrolidine-2-carboxylic acid (CFc000224270)

MOL for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

3D MOL for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

3D SDF for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

3D-SDF for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

PDB for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

3D PDB for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

SMILES for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

INCHI for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

Structure for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)

3D Structure for CFc000224270 ((2S,4R)-4-Aminopyrrolidine-2-carboxylic acid)