(4S)-2,2-Dimethyl-3-N-cbz-4-(hydroxymethyl)oxazolidine - ≥95% , CAS No.133464-36-5

CAS: 133464-36-5 Cat. No.: S1326346 PubChem CID: 10967416

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(N(C(CO1)CO)C(=O)OCC2=CC=CC=C2)C
• IUPAC Name: benzyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• InChIKey: APDPVSVYWSMCJA-LBPRGKRZSA-N
• INCHI: 1S/C14H19NO4/c1-14(2)15(12(8-16)10-19-14)13(17)18-9-11-6-4-3-5-7-11/h3-7,12,16H,8-10H2,1-2H3/t12-/m0/s1
• Isomeric SMILES: CC1(N([C@H](CO1)CO)C(=O)OCC2=CC=CC=C2)C
• PubChem CID: 10967416

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Oxazolidines Carbamate esters Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Oxazolidine - Carbamic acid ester - Organoheterocyclic compound - Oxacycle - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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: 265.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 265.131 Da
• Monoisotopic Mass: 265.131 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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