3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic Acid , CAS No.956910-17-1

CAS: 956910-17-1 Cat. No.: B983362 Peso molecular: 287.310

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(CC2CN(CC1C2=O)C(=O)C3=CC=CC=C3)C(=O)O
• IUPAC Name: 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• InChIKey: ZAWINDVRSFIRNV-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO4/c18-14-12-6-11(16(20)21)7-13(14)9-17(8-12)15(19)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,20,21)
• Peso molecular: 287.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Benzamides Benzoyl derivatives Piperidinones Tertiary carboxylic acid amides Ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Benzamide - Benzoic acid or derivatives - Benzoyl - Piperidinone - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Ketone - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 287.310 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 287.116 Da
• Monoisotopic Mass: 287.116 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 437.000
• 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