tert-butyl N-[2-hydroxy-1-(pyrrolidin-3-yl)ethyl]carbamate

• ChemBase编号: 812238
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: N(C(=O)OC(C)(C)C)C(CO)C1CNCC1
• Canonical SMILES: OCC(C1CNCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(15)13-9(7-14)8-4-5-12-6-8/h8-9,12,14H,4-7H2,1-3H3,(H,13,15)
• InChIKey: RUIASJBMHNWWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[2-hydroxy-1-(pyrrolidin-3-yl)ethyl]carbamate
• IUPAC传统名: tert-butyl N-[2-hydroxy-1-(pyrrolidin-3-yl)ethyl]carbamate
• 别名: (2-HYDROXY-1-PYRROLIDIN-3-YL-ETHYL)-CARBAMIC ACID TERT-BUTYL ESTER

登记号

• CAS号: 889956-91-6

理论计算性质

• Acid pKa: 14.378992
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3009374
• LogD (pH = 7.4): -3.0921102
• Log P: -0.06234942
• 摩尔折射率: 61.0289 cm^3
• 极化性: 24.335554 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%