(2S,4R)-3-Benzoyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one - ≥95% , CAS No.118995-17-8

CAS: 118995-17-8 Cat. No.: S1316315 PubChem CID: 13818180

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1C(=O)OC(N1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: (2S,4R)-3-benzoyl-4-methyl-2-phenyl-1,3-oxazolidin-5-one
• InChIKey: XWBOGYZALFWLOF-WBMJQRKESA-N
• INCHI: 1S/C17H15NO3/c1-12-17(20)21-16(14-10-6-3-7-11-14)18(12)15(19)13-8-4-2-5-9-13/h2-12,16H,1H3/t12-,16+/m1/s1
• Isomeric SMILES: C[C@@H]1C(=O)O[C@H](N1C(=O)C2=CC=CC=C2)C3=CC=CC=C3
• Alternate CAS: 118995-17-8
• PubChem CID: 13818180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Benzamides Benzoyl derivatives Oxazolidinones Tertiary carboxylic acid amides Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Oxazolidinone - Tertiary carboxylic acid amide - Oxazolidine - Carboxamide group - Lactone - Carboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 281.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 281.105 Da
• Monoisotopic Mass: 281.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 397.000
• 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