1-(2,4-Difluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid - ≥97% , CAS No.1098340-12-5

CAS: 1098340-12-5 Cat. No.: D179380 Molecular Weight: 255.2 PubChem CID: 45032319

GRADE & PURITY ≥97%

Synonyms

3-pyrrolidinecarboxylic acid, 1-[(2,4-difluorophenyl)methyl]-5-oxo- | 1-(2,4-difluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid | MFCD11655668 | BS-4694 | 1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid | AKOS005144424 | 1-(2,4-difluorob

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-pyrrolidinecarboxylic acid, 1-[(2, 4-difluorophenyl)methyl]-5-oxo- | 1-(2, 4-difluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid | MFCD11655668 | BS-4694 | 1-[(2, 4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid | AKOS005144424 | 1-(2, 4-difluorob

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1=O)CC2=C(C=C(C=C2)F)F)C(=O)O
• IUPAC Name: 1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: HIELWKUFWOBERF-UHFFFAOYSA-N
• INCHI: 1S/C12H11F2NO3/c13-9-2-1-7(10(14)4-9)5-15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,5-6H2,(H,17,18)
• Isomeric SMILES: C1C(CN(C1=O)CC2=C(C=C(C=C2)F)F)C(=O)O
• PubChem CID: 45032319
• Molecular Weight: 255.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary amines Amino acids Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 2-pyrrolidone - N-alkylpyrrolidine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Amino acid - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 255.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 255.071 Da
• Monoisotopic Mass: 255.071 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 350.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1