ChemFOnt: Showing chemical card for L-trans-Pyrrolidine-2,4-dicarboxylic acid (CFc000233448)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:03:29 UTC

Chemfont ID

CFc000233448

Molecule Identification

Common Name

L-trans-Pyrrolidine-2,4-dicarboxylic acid

Definition

(2R,4S)-Pyrrolidine-2,4-dicarboxylic acid, also known as 2,4-pyrrolidinedicarboxylate or PDC-2,4, 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 (2R,4S)-Pyrrolidine-2,4-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,4S)-Pyrrolidine-2,4-dicarboxylate	Generator
Pyrrolidine-2,4-dicarboxylate	HMDB
2,4-Pyrrolidinedicarboxylate	HMDB
1-trans-Pyrrolidine-2,4-dicarboxylic acid	HMDB
L-Pyrrolidine-2,4-dicarboxylic acid	HMDB
Pyrrolidine-2,4-dicarboxylic acid, (2R-trans)-isomer	HMDB
L-trans-Pyrrolidine-2,4-dicarboxylic acid	HMDB
PDC-2,4	HMDB
Pyrrolidine-2,4-dicarboxylic acid, (2R-cis)-isomer	HMDB
2,4-Pyrrolidine dicarboxylate	HMDB
L-trans-2,4-Pyrrolidine dicarboxylate	HMDB
Pyrrolidine-2,4-dicarboxylic acid, (2S-cis)-isomer	HMDB
1-Pyrrolidine-2,4-dicarboxylic acid	HMDB
Pyrrolidine-2,4-dicarboxylic acid	HMDB
Pyrrolidine-2,4-dicarboxylic acid, (2S-trans)-isomer	HMDB

Chemical Formula

C₆H₉NO₄

Average Molecular Weight

159.141

Monoisotopic Molecular Weight

159.053157774

IUPAC Name

pyrrolidine-2,4-dicarboxylic acid

Traditional Name

pyrrolidine-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CNC(C1)C(O)=O

InChI Identifier

InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)

InChI Key

NRSBQSJHFYZIPH-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
Dicarboxylic acid or derivatives
Pyrrolidine
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Hydrocarbon derivative
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	91.4 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.3	ChemAxon
logS	-0.24	ALOGPS
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.15 m³·mol⁻¹	ChemAxon
Polarizability	14.27 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

HMDB0242583

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3868

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-trans-Pyrrolidine-2,4-dicarboxylic acid (CFc000233448)

MOL for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

3D MOL for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

3D SDF for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

3D-SDF for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

PDB for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

3D PDB for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

SMILES for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

INCHI for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

Structure for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)

3D Structure for CFc000233448 (L-trans-Pyrrolidine-2,4-dicarboxylic acid)