tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate

• ChemBase编号: 309250
• 分子式: C10H19FN2O2
• 平均质量: 218.2684632
• 单一同位素质量: 218.14305608
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H](C[C@@H](C1)F)CN
• Canonical SMILES: NC[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-6-7(11)4-8(13)5-12/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1
• InChIKey: DADYKTRZKFJROI-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoropyrrolidine-1-carboxylate
• 别名: tert-butyl (2S,4S)-2-(aminomethyl)-4-fluoro-1-pyrrolidinecarboxylate

登记号

• CAS号: 1033245-12-3
• MDL号: MFCD18917064

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4408777
• LogD (pH = 7.4): -1.252561
• Log P: 0.5022895
• 摩尔折射率: 54.4753 cm^3
• 极化性: 21.607933 Å^3
• 极化表面积: 55.56 Å^2