tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 798732
• 分子式: C11H21NO4
• 平均质量: 231.28874
• 单一同位素质量: 231.14705816
• SMILES: O1C(N([C@@H](C1)CO)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: OC[C@@H]1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(14)12-8(6-13)7-15-11(12,4)5/h8,13H,6-7H2,1-5H3/t8-/m1/s1
• InChIKey: DWFOEHLGMZJBAA-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: tert-butyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• 别名: (r)-3-boc-2,2-dimethyl-4-hydroxymethyloxazolidine; (r)-4-hydroxymethyl-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester

登记号

• CAS号: 108149-63-9

理论计算性质

• Acid pKa: 15.011187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8291758
• LogD (pH = 7.4): 0.8291757
• Log P: 0.8291758
• 摩尔折射率: 59.3991 cm^3
• 极化性: 23.535364 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%