ChemFOnt: Showing chemical card for 1-Methylpyrrolidine-2-carboxylic acid (CFc000222402)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:09 UTC

Chemfont ID

CFc000222402

Molecule Identification

Common Name

1-Methylpyrrolidine-2-carboxylic acid

Definition

1-Methylpyrrolidine-2-carboxylic acid, also known as N-methylproline, 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 1-Methylpyrrolidine-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylpyrrolidine-2-carboxylate	Generator
N-Methylproline	HMDB
N-Methylpyrrolidine-2-carboxylate	HMDB
N-Methylpyrrolidine-2-carboxylic acid	HMDB

Chemical Formula

C₆H₁₁NO₂

Average Molecular Weight

129.159

Monoisotopic Molecular Weight

129.078978598

IUPAC Name

1-methylpyrrolidine-2-carboxylic acid

Traditional Name

1-methylpyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1CCCC1C(O)=O

InChI Identifier

InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

InChI Key

CWLQUGTUXBXTLF-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
N-alkylpyrrolidine
Pyrrolidine
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Amine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	950 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.4	ChemAxon
logS	0.87	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.36 m³·mol⁻¹	ChemAxon
Polarizability	13.49 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

HMDB0242151

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

541

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 1-Methylpyrrolidine-2-carboxylic acid (CFc000222402)

MOL for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

3D MOL for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

3D SDF for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

3D-SDF for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

PDB for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

3D PDB for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

SMILES for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

INCHI for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

Structure for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)

3D Structure for CFc000222402 (1-Methylpyrrolidine-2-carboxylic acid)