(3R)-4-(4-Fluorobenzoyl)-3-methyl-2-piperazinone - ≥97% , CAS No.1892599-91-5

CAS: 1892599-91-5 Cat. No.: R1226866 PubChem CID: 25283892

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: CC1C(=O)NCCN1C(=O)C2=CC=C(C=C2)F
• IUPAC Name: (3R)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
• InChIKey: AQZWJFPJSVTKEQ-MRVPVSSYSA-N
• INCHI: 1S/C12H13FN2O2/c1-8-11(16)14-6-7-15(8)12(17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,16)/t8-/m1/s1
• Isómeros SMILES: C[C@@H]1C(=O)NCCN1C(=O)C2=CC=C(C=C2)F
• PubChem CID: 25283892

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: 4-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Fluorobenzenes Piperazines Aryl fluorides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 236.240 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 236.096 Da
• Monoisotopic Mass: 236.096 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1