1-(Piperidin-3-yl)pyrrolidin-2-one , CAS No.933692-43-4

CAS: 933692-43-4 Cat. No.: P1044652 Peso molecular: 168.24 Número EC: 835-497-0 PubChem CID: 24689384

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1)N2CCCC2=O
• IUPAC Name: 1-piperidin-3-ylpyrrolidin-2-one
• InChIKey: BZRSOJJKKGRFNG-UHFFFAOYSA-N
• INCHI: 1S/C9H16N2O/c12-9-4-2-6-11(9)8-3-1-5-10-7-8/h8,10H,1-7H2
• Isómeros SMILES: C1CC(CNC1)N2CCCC2=O
• PubChem CID: 24689384
• Peso molecular: 168.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Amino acid or derivatives - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 168.240 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 168.126 Da
• Monoisotopic Mass: 168.126 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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