tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 279554
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1CN)OC(C)(C)C
• Canonical SMILES: NCC1CCC(N1C(=O)OC(C)(C)C)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-7(6-15)4-5-8(16)11(12,13)14/h7-8H,4-6,15H2,1-3H3
• InChIKey: GQOHUHQEYJOQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate
• 别名: tert-butyl 2-(aminomethyl)-5-(trifluoromethyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD20441574
• PubChem SID: 164335464
• PubChem CID: 54595334

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1699148
• LogD (pH = 7.4): 0.01638018
• Log P: 1.7737586
• 摩尔折射率: 59.9698 cm^3
• 极化性: 23.115917 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.437

产品相关信息

• 纯度: 95%