(2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 157342
• 分子式: C18H22F3NO4
• 平均质量: 373.3667896
• 单一同位素质量: 373.15009285
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(cc1)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C18H22F3NO4/c1-17(2,3)26-16(25)22-10-12(9-14(22)15(23)24)8-11-4-6-13(7-5-11)18(19,20)21/h4-7,12,14H,8-10H2,1-3H3,(H,23,24)/t12-,14+/m1/s1
• InChIKey: RQLCPQMSGLKHNN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: Boc-(R)-4-[4-(三氟甲基)苄基]-L-脯氨酸; 反式-N-Boc-4-[4-(三氟甲基)-苄基]-L-脯氨酸; Boc-(R)-4-[4-(trifluoromethyl)benzyl]-L-proline; trans-N-Boc-4-[4-(trifluoromethyl)benzyl]-L-proline

登记号

• CAS号: 957311-17-0
• MDL号: MFCD06659430; MFCD16658832
• PubChem SID: 162251479; 24845157
• PubChem CID: 2762032

理论计算性质

• Acid pKa: 3.8390026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3427105
• LogD (pH = 7.4): 0.7632099
• Log P: 4.0072455
• 摩尔折射率: 88.2007 cm^3
• 极化性: 33.481277 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C18H22F3NO4