(4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one , CAS No.5702601

CAS: 5702601 Cat. No.: S1273761 Molecular Weight: 197.23

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C/C=C/C(=O)N1[C@H](COC1=O)C(C)C
• IUPAC Name: (4S)-3-[(E)-but-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• InChIKey: YZRHIMNEVFYTAJ-WTSVBCDHSA-N
• INCHI: 1S/C10H15NO3/c1-4-5-9(12)11-8(7(2)3)6-14-10(11)13/h4-5,7-8H,6H2,1-3H3/b5-4+/t8-/m1/s1
• Molecular Weight: 197.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Dicarboximides Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazolidinone - Carbamic acid ester - Dicarboximide - Oxacycle - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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

Chemical and Physical Properties

• Molecular Weight: 197.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 197.105 Da
• Monoisotopic Mass: 197.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1