(4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid - ≥95% , CAS No.153652-70-1

CAS: 153652-70-1 Cat. No.: S181717 Peso molecular: 325.4 PubChem CID: 10131335

GRADE & PURITY ≥95%

Synonyms

153652-70-1|(4s,5r)-3-benzoyl-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid|(4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid|(4S,5R)-3-Benzoyl-2,2-dimethyl-4-phenyl-oxazolidine-5-carboxylic acid|trans-3-Benzoyl-2,2-dimethyl-4

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

153652-70-1 | (4s, 5r)-3-benzoyl-2, 2-dimethyl-4-phenyloxazolidine-5-carboxylic acid | (4S, 5R)-3-benzoyl-2, 2-dimethyl-4-phenyl-1, 3-oxazolidine-5-carboxylic acid | (4S, 5R)-3-Benzoyl-2, 2-dimethyl-4-phenyl-oxazolidine-5-carboxylic acid | trans-3-Benzoyl-2, 2-dimethyl-4

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488196550
• Sonrisas canónicas: CC1(N(C(C(O1)C(=O)O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C
• IUPAC Name: (4S,5R)-3-benzoyl-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• InChIKey: AQOXAQNPPJHPAD-JKSUJKDBSA-N
• INCHI: 1S/C19H19NO4/c1-19(2)20(17(21)14-11-7-4-8-12-14)15(16(24-19)18(22)23)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3,(H,22,23)/t15-,16+/m0/s1
• Isómeros SMILES: CC1(N([C@H]([C@@H](O1)C(=O)O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C
• PubChem CID: 10131335
• Peso molecular: 325.4

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: Benzamides
• Alternative Parents: Benzoyl derivatives Tertiary carboxylic acid amides Oxazolidines Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Oxazolidine - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 325.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 325.131 Da
• Monoisotopic Mass: 325.131 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 478.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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