tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 262151
• 分子式: C12H22BrNO3
• 平均质量: 308.21198
• 单一同位素质量: 307.07830557
• SMILES: N1(C(=O)OC(C)(C)C)C(O[C@@H]([C@H]1CBr)C)(C)C
• Canonical SMILES: BrC[C@@H]1[C@@H](C)OC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H22BrNO3/c1-8-9(7-13)14(12(5,6)16-8)10(15)17-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9-/m1/s1
• InChIKey: VEULXYRJGBJWFF-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
• 别名: tert-butyl (4S,5R)-4-(bromomethyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

登记号

• MDL号: MFCD09863823
• PubChem SID: 164318061
• PubChem CID: 25324510

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.785838
• LogD (pH = 7.4): 2.785838
• Log P: 2.785838
• 摩尔折射率: 69.8524 cm^3
• 极化性: 27.497168 Å^3
• 极化表面积: 38.77 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

• 疏水性(logP): 4.208

产品相关信息

• 纯度: 95%