Anticonvulsant agent 1 - Stabilized with TBC , CAS No.357336-17-5

CAS: 357336-17-5 Cat. No.: A929516 Molecular Weight: 232.230

GRADE & PURITY Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

Stabilized with TBC

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C(=O)N)N1CC(CC1=O)C=C(F)F
• IUPAC Name: 2-[4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanamide
• InChIKey: ANWPENAPCIFDSZ-UHFFFAOYSA-N
• INCHI: 1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)
• Molecular Weight: 232.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Fatty amides Tertiary carboxylic acid amides Primary carboxylic acid amides Lactams Ketene acetals Vinyl fluorides Fluoroalkenes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Fatty amide - Fatty acyl - Pyrrolidone - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Ketene acetal or derivatives - Lactam - Primary carboxylic acid amide - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Vinyl halide - Vinyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 232.230 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 232.102 Da
• Monoisotopic Mass: 232.102 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 327.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1