tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase编号: 800177
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)OC)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1ccc(cc1)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-13(9-18)15(11-19)12-5-7-14(21-4)8-6-12/h5-8,13,15H,9-11,18H2,1-4H3/t13-,15+/m1/s1
• InChIKey: NSRRQJLPSHJUQI-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2981913
• LogD (pH = 7.4): -0.4535466
• Log P: 1.7001867
• 摩尔折射率: 86.2183 cm^3
• 极化性: 33.957375 Å^3
• 极化表面积: 64.79 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: >97%ee