(S)-[1-(Benzyloxy)-2-oxo-3-azetidinyl]carbamic acid benzyl ester - ≥95% , CAS No.71404-99-4

CAS: 71404-99-4 Cat. No.: S1284695 PubChem CID: 11771749

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(C(=O)N1OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
• IUPAC Name: benzyl N-[(3S)-2-oxo-1-phenylmethoxyazetidin-3-yl]carbamate
• InChIKey: BOQJARCVFUIRKV-INIZCTEOSA-N
• INCHI: 1S/C18H18N2O4/c21-17-16(11-20(17)24-13-15-9-5-2-6-10-15)19-18(22)23-12-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)/t16-/m0/s1
• Isomeric SMILES: C1[C@@H](C(=O)N1OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
• Alternate CAS: 71404-99-4
• PubChem CID: 11771749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Benzyloxycarbonyls Alpha amino acids and derivatives Carbamate esters Azetidines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Azetidine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another 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

Chemical and Physical Properties

• Molecular Weight: 326.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 326.127 Da
• Monoisotopic Mass: 326.127 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 431.000
• 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