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

• ChemBase编号: 162772
• 分子式: C13H21BrN2O4
• 平均质量: 349.22084
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: tert-butyl (4R)-4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4R)-4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• 别名: 3-Bromo-5-((4R)-N-tert-butoxycarbonyl-2,2-dimethyloxazolidine)isoxazoline(Mixture of Diastereomers)

登记号

• PubChem SID: 162256907
• PubChem CID: 71314220

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1933188
• LogD (pH = 7.4): 2.1933386
• Log P: 2.1933389
• 摩尔折射率: 76.3534 cm^3
• 极化性: 30.171494 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - B681875

Acivicin intermediate.