tert-butyl (4S)-4-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 163142
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: [C@H]1(N(C(OC1)(C)C)C(=O)OC(C)(C)C)C=C
• Canonical SMILES: C=C[C@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-7-9-8-15-12(5,6)13(9)10(14)16-11(2,3)4/h7,9H,1,8H2,2-6H3/t9-/m0/s1
• InChIKey: SEDZCRLQHSPEFD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4S)-4-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4S)-4-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: (4S)-4-Ethenyl-2,2-dimethyl-3-oxazolidinecarboxylic Acid 1,1-Dimethylethyl Ester; (4S)-N-tert-Butoxycarbonyl-2,2-dimethyl-4-vinyloxazolidine

Database IDs

• CAS Number: 133625-87-3
• PubChem SID: 162257277
• PubChem CID: 11020618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2505276
• LogD (pH = 7.4): 2.2505276
• Log P: 2.2505276
• Molar Refractivity: 62.2695 cm^3
• Polarizability: 24.46618 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - B690115

Acivicin intermediate.