ChemFOnt: Showing chemical card for 1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid (CFc000237089)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:09 UTC

Chemfont ID

CFc000237089

Molecule Identification

Common Name

1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid

Definition

1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylate	Generator

Chemical Formula

C₈H₁₁F₂NO₄

Average Molecular Weight

223.176

Monoisotopic Molecular Weight

223.065614164

IUPAC Name

1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid

Traditional Name

1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CN(CC(F)F)CC1C(O)=O

InChI Identifier

InChI=1S/C8H11F2NO4/c9-6(10)3-11-1-4(7(12)13)5(2-11)8(14)15/h4-6H,1-3H2,(H,12,13)(H,14,15)

InChI Key

RUESXRXDNLNITM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidine carboxylic acids. Pyrrolidine carboxylic acids are compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Pyrrolidine carboxylic acids and derivatives

Direct Parent

Pyrrolidine carboxylic acids

Alternative Parents

Substituents

Pyrrolidine carboxylic acid
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Alkyl fluoride
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Alkyl halide
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	43.7 g/L	ALOGPS
logP	0.01	ALOGPS
logP	-2.6	ChemAxon
logS	-0.71	ALOGPS
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.26 m³·mol⁻¹	ChemAxon
Polarizability	18.64 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

HMDB0257565

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

74383201

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid (CFc000237089)

MOL for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

3D MOL for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

3D SDF for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

3D-SDF for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

PDB for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

3D PDB for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

SMILES for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

INCHI for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

Structure for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)

3D Structure for CFc000237089 (1-(2,2-Difluoroethyl)pyrrolidine-3,4-dicarboxylic acid)