Ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)tetrahydro-4-isoxazolecarboxylate , CAS No.321391-90-6

CAS: 321391-90-6 Cat. No.: E973962 Peso molecular: 319.28 PubChem CID: 2766902

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1C(N(OC1(C(F)(F)F)O)C)C2=CC=CC=C2
• IUPAC Name: ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
• InChIKey: GLBJBXFOTOHOLE-UHFFFAOYSA-N
• INCHI: 1S/C14H16F3NO4/c1-3-21-12(19)10-11(9-7-5-4-6-8-9)18(2)22-13(10,20)14(15,16)17/h4-8,10-11,20H,3H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1C(N(OC1(C(F)(F)F)O)C)C2=CC=CC=C2
• PubChem CID: 2766902
• Peso molecular: 319.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Isoxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Isoxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylisoxazolidines
• Alternative Parents: Benzene and substituted derivatives Fluorohydrins Carboxylic acid esters Oxacyclic compounds N-organohydroxylamines Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylisoxazolidine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Fluorohydrin - Halohydrin - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - N-organohydroxylamine - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylisoxazolidines. These are heterocyclic compounds containing an isoxazolidine conjugated by a phenyl group.
• 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: 319.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 319.103 Da
• Monoisotopic Mass: 319.103 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 411.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1