tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

• ChemBase编号: 256609
• 分子式: C10H20N2O3
• 平均质量: 216.2774
• 单一同位素质量: 216.14739251
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NC
• Canonical SMILES: CN[C@@H]1CN(C[C@H]1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12/h7-8,11,13H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: IJLLHXGWHBTSPV-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate
• 别名: tert-butyl (3R,4R)-3-hydroxy-4-(methylamino)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD10686936
• PubChem SID: 164312519
• PubChem CID: 28819679

理论计算性质

• Acid pKa: 14.16915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0760493
• LogD (pH = 7.4): -1.6407424
• Log P: -0.016181644
• 摩尔折射率: 56.0766 cm^3
• 极化性: 22.50289 Å^3
• 极化表面积: 61.8 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

• 熔点: 89 - 91°C
• 疏水性(logP): 1.135

产品相关信息

• 纯度: 95%