(S)-tert-Butyl 2，2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate - ≥95% , CAS No.147959-19-1

CAS: 147959-19-1 Cat. No.: T724864 Molecular Weight: 243.3 PubChem CID: 10586317

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: CC1(N(C(CO1)CC=O)C(=O)OC(C)(C)C)C
• IUPAC Name: tert-butyl (4S)-2,2-dimethyl-4-(2-oxoethyl)-1,3-oxazolidine-3-carboxylate
• InChIKey: GAWRNYMYEGSVFV-VIFPVBQESA-N
• INCHI: 1S/C12H21NO4/c1-11(2,3)17-10(15)13-9(6-7-14)8-16-12(13,4)5/h7,9H,6,8H2,1-5H3/t9-/m0/s1
• Isomeric SMILES: CC1(N([C@H](CO1)CC=O)C(=O)OC(C)(C)C)C
• PubChem CID: 10586317
• Molecular Weight: 243.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidines
• Alternative Parents: Carbamate esters Alpha-hydrogen aldehydes Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Carbamic acid ester - Oxazolidine - Alpha-hydrogen aldehyde - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidines. These are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
• 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: 243.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 243.147 Da
• Monoisotopic Mass: 243.147 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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