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

• ChemBase编号: 144615
• 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)N1CCC[C@@]1(Cc1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@@]1(Cc1ccc(cc1)C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H22F3NO4/c1-16(2,3)26-15(25)22-10-4-9-17(22,14(23)24)11-12-5-7-13(8-6-12)18(19,20)21/h5-8H,4,9-11H2,1-3H3,(H,23,24)/t17-/m1/s1
• InChIKey: NZVYODUEBIJKKN-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[(tert-butoxy)carbonyl]-2-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R)-1-(tert-butoxycarbonyl)-2-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (R)-1-Boc-2-(4-三氟甲基苄基)-2-吡咯烷羧酸; Boc-α-(4-三氟甲基苄基)-L-脯氨酸; (R)-1-Boc-2-(4-trifluoromethylbenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(4-trifluoromethylbenzyl)-L-proline; Boc-(R)-α-(4-trifluoromethylbenzyl)-Pro-OH

登记号

• CAS号: 957310-45-1
• MDL号: MFCD06796802
• PubChem SID: 162238827; 24866305
• PubChem CID: 2761903

理论计算性质

• Acid pKa: 4.039135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6810455
• LogD (pH = 7.4): 1.0167979
• Log P: 4.1529922
• 摩尔折射率: 88.3654 cm^3
• 极化性: 33.481014 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
• 个人保护装置: Eyeshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 42004

包装
500 mg in poly bottle