(3,5-Dimethyl-4-isoxazolyl)(1-pyrrolidinyl)methanone - ≥90% , CAS No.260355-00-8

CAS: 260355-00-8 Cat. No.: D1324677 Molecular Weight: 194.23 PubChem CID: 2798231

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NO1)C)C(=O)N2CCCC2
• IUPAC Name: (3,5-dimethyl-1,2-oxazol-4-yl)-pyrrolidin-1-ylmethanone
• InChIKey: VVPTWJKVJGQBRN-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O2/c1-7-9(8(2)14-11-7)10(13)12-5-3-4-6-12/h3-6H2,1-2H3
• Isomeric SMILES: CC1=C(C(=NO1)C)C(=O)N2CCCC2
• PubChem CID: 2798231
• Molecular Weight: 194.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-acylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-acylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpyrrolidines
• Alternative Parents: Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acylpyrrolidine - Azole - Isoxazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpyrrolidines. These are n-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four 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

Chemical and Physical Properties

• Molecular Weight: 194.230 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.106 Da
• Monoisotopic Mass: 194.106 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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