1,2,2-Trimethyl-5-oxo-3-pyrrolidinecarboxylic acid - ≥97% , CAS No.783349-92-8

CAS: 783349-92-8 Cat. No.: T1289053 Peso molecular: 171.19

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1(C(CC(=O)N1C)C(=O)O)C
• IUPAC Name: 1,2,2-trimethyl-5-oxopyrrolidine-3-carboxylic acid
• InChIKey: RRHNHROUKUVAHR-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-8(2)5(7(11)12)4-6(10)9(8)3/h5H,4H2,1-3H3,(H,11,12)
• Peso molecular: 171.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Tertiary amines Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - N-alkylpyrrolidine - 2-pyrrolidone - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Amino acid - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 171.190 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 234.000
• 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