tert-Butyl ((2S,3S)-2-methyl-4-oxoazetidin-3-yl)carbamate , CAS No.80582-03-2

CAS: 80582-03-2 Cat. No.: T962118 Molecular Weight: 200.23 PubChem CID: 13155285

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1C(C(=O)N1)NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
• InChIKey: VSTSKETWEBYEHL-WDSKDSINSA-N
• INCHI: 1S/C9H16N2O3/c1-5-6(7(12)10-5)11-8(13)14-9(2,3)4/h5-6H,1-4H3,(H,10,12)(H,11,13)/t5-,6-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H](C(=O)N1)NC(=O)OC(C)(C)C
• PubChem CID: 13155285
• Molecular Weight: 200.23

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 acids and derivatives Carbamate esters Secondary carboxylic acid amides Azetidines Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Monobactam - Alpha-amino acid or derivatives - Carbamic acid ester - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aliphatic 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: 200.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.116 Da
• Monoisotopic Mass: 200.116 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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