tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 279555
• 分子式: C11H19F3N2O2
• 平均质量: 268.2759696
• 单一同位素质量: 268.13986252
• SMILES: C(C1NC(CNC(=O)OC(C)(C)C)CC1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-6-7-4-5-8(16-7)11(12,13)14/h7-8,16H,4-6H2,1-3H3,(H,15,17)
• InChIKey: FJEKTFWFHNQDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate
• 别名: tert-butyl N-{[5-(trifluoromethyl)pyrrolidin-2-yl]methyl}carbamate

登记号

• MDL号: MFCD20441575
• PubChem SID: 164335465
• PubChem CID: 54595335

理论计算性质

• Acid pKa: 13.355995
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6316035
• LogD (pH = 7.4): 1.9759079
• Log P: 1.9826629
• 摩尔折射率: 59.8477 cm^3
• 极化性: 23.11591 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.263

产品相关信息

• 纯度: 95%