1-[4-(Morpholine-4-carbonyl)phenyl]pyrrolidin-2-one - ≥90% , CAS No.478039-69-9

CAS: 478039-69-9 Cat. No.: M946291 Peso molecular: 274.32 PubChem CID: 3240054

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)N3CCOCC3
• IUPAC Name: 1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-2-one
• InChIKey: BPGXXTGHUMVTMU-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O3/c18-14-2-1-7-17(14)13-5-3-12(4-6-13)15(19)16-8-10-20-11-9-16/h3-6H,1-2,7-11H2
• Isómeros SMILES: C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)N3CCOCC3
• PubChem CID: 3240054
• Peso molecular: 274.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Phenylpyrrolidines Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 1-phenylpyrrolidine - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Morpholine - Oxazinane - 2-pyrrolidone - Pyrrolidone - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Carboxamide group - Lactam - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 274.310 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 274.132 Da
• Monoisotopic Mass: 274.132 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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