tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 806244
• 分子式: C16H33NO4Si
• 平均质量: 331.52302
• 单一同位素质量: 331.21788507
• SMILES: N1(C(CC(C1)O[Si](C)(C)C(C)(C)C)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CC(CN1C(=O)OC(C)(C)C)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H33NO4Si/c1-15(2,3)20-14(19)17-10-13(9-12(17)11-18)21-22(7,8)16(4,5)6/h12-13,18H,9-11H2,1-8H3
• InChIKey: IIITUHPEBILIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(tert-butyldimethylsilyl)oxy]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: 4-(TERT-BUTYL-DIMETHYL-SILANYLOXY)-2-HYDROXYMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 15.0855255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3122
• LogD (pH = 7.4): 2.3122
• Log P: 2.3122
• 摩尔折射率: 84.358 cm^3
• 极化性: 35.639748 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%