Tert-butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate - ≥95% , CAS No.262444-52-0

CAS: 262444-52-0 Cat. No.: T1042231 Molecular Weight: 189.21 EC Number: 109-987-3 PubChem CID: 22476535

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC(CO1)O
• IUPAC Name: tert-butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate
• InChIKey: VSQPEDPYPBOLOK-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO4/c1-8(2,3)13-7(11)9-4-6(10)5-12-9/h6,10H,4-5H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC(CO1)O
• PubChem CID: 22476535
• Molecular Weight: 189.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Isoxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Isoxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolidines
• Alternative Parents: Secondary alcohols Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Isoxazolidine - Secondary alcohol - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolidines. These are organic heterocyclic compounds containing an isoxazolidine moiety, with a structure characterized by a five-member saturated aliphatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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: 189.210 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.1 Da
• Monoisotopic Mass: 189.1 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1