tert-butyl (3R,4R)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

• ChemBase编号: 800069
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(C[C@H]([C@@H](C1)c1c(cccc1)C(F)(F)F)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CN(C[C@H]1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-11(8-21)13(10-22)12-6-4-5-7-14(12)17(18,19)20/h4-7,11,13H,8-10,21H2,1-3H3/t11-,13-/m1/s1
• InChIKey: AOCJPHKSOFDTNM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R,4R)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R,4R)-3-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
• 别名: (3R,4R)-tert-butyl 3-(aminomethyl)-4-(2-(trifluoromethyl)phenyl)pyrrolidine-1-carboxylate

登记号

• CAS号: 1260594-99-7

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26267108
• LogD (pH = 7.4): 0.5819786
• Log P: 2.7357066
• 摩尔折射率: 85.7288 cm^3
• 极化性: 32.507145 Å^3
• 极化表面积: 55.56 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