(R)-Benzyl 4-oxoazetidine-2-carboxylate - ≥98% , CAS No.95729-87-6

CAS: 95729-87-6 Cat. No.: B735287 Molecular Weight: 205.21

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 0.7

Names and Identifiers

• Canonical Smiles: C1C(NC1=O)C(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl (2R)-4-oxoazetidine-2-carboxylate
• InChIKey: WGLLBHSIXLWVFU-SECBINFHSA-N
• INCHI: 1S/C11H11NO3/c13-10-6-9(12-10)11(14)15-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
• Isomeric SMILES: C1[C@@H](NC1=O)C(=O)OCC2=CC=CC=C2
• Molecular Weight: 205.21
• Reaxy-Rn: 395906
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=395906&ln=

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: Alpha amino acid esters Benzyloxycarbonyls Azetidinecarboxylic acids Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Alpha-amino acid ester - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Azetidinecarboxylic acid - Monocyclic benzene moiety - Benzenoid - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azetidine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen 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: 205.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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