tert-butyl (4R)-4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 162772
• Molecular Formular: C13H21BrN2O4
• Molecular Mass: 349.22084
• Monoisotopic Mass: 348.06846916
• SMILES: C1(=NOC(C1)[C@@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(N1[C@H](COC1(C)C)C1ON=C(C1)Br)OC(C)(C)C
• InChI: InChI=1S/C13H21BrN2O4/c1-12(2,3)19-11(17)16-8(7-18-13(16,4)5)9-6-10(14)15-20-9/h8-9H,6-7H2,1-5H3/t8-,9?/m1/s1
• InChIKey: FYORQHOQPZBLLJ-VEDVMXKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R)-4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R)-4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: 3-Bromo-5-((4R)-N-tert-butoxycarbonyl-2,2-dimethyloxazolidine)isoxazoline(Mixture of Diastereomers)

Database IDs

• PubChem SID: 162256907
• PubChem CID: 71314220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1933188
• LogD (pH = 7.4): 2.1933386
• Log P: 2.1933389
• Molar Refractivity: 76.3534 cm^3
• Polarizability: 30.171494 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B681875

Acivicin intermediate.