benzyl N-[(3S)-2,6-dioxooxan-3-yl]carbamate , CAS No.4124-76-9

CAS: 4124-76-9 Cat. No.: B927189 Molecular Weight: 263.250 EC Number: 223-930-0

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(=O)OC(=O)[C@H]1NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[(3S)-2,6-dioxooxan-3-yl]carbamate
• InChIKey: YIXAMRRMFCPXNC-JTQLQIEISA-N
• INCHI: 1S/C13H13NO5/c15-11-7-6-10(12(16)19-11)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)/t10-/m0/s1
• Molecular Weight: 263.250

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: Alpha amino acids and derivatives Delta valerolactones Oxanes Dicarboxylic acids and derivatives Carboxylic acid anhydrides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzyloxycarbonyl - Alpha-amino acid or derivatives - Delta_valerolactone - Delta valerolactone - Oxane - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid anhydride - Carbonic acid derivative - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 263.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 263.079 Da
• Monoisotopic Mass: 263.079 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 362.000
• 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