tert-butyl N-[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

• ChemBase编号: 275640
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1ccc([C@@H]2[C@@H](NC(=O)OC(C)(C)C)CNC2)cc1)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CNC[C@@H]1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-13-9-20-8-12(13)10-4-6-11(7-5-10)16(17,18)19/h4-7,12-13,20H,8-9H2,1-3H3,(H,21,22)/t12-,13+/m1/s1
• InChIKey: TZTDXEAWMSGECI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
• IUPAC传统名: tert-butyl N-[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
• 别名: tert-butyl N-[(3R,4S)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate

登记号

• MDL号: MFCD11615929
• PubChem SID: 164331550
• PubChem CID: 54593794

理论计算性质

• Acid pKa: 12.849968
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.2794229
• LogD (pH = 7.4): 0.39504215
• Log P: 2.941413
• 摩尔折射率: 80.5679 cm^3
• 极化性: 30.687965 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

• 熔点: 204 - 206°C
• 疏水性(logP): 3.392

产品相关信息

• 纯度: 95%