tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 799448
• 分子式: C10H17F2NO3
• 平均质量: 237.2436864
• 单一同位素质量: 237.11764985
• SMILES: N1([C@@H](CC(C1)(F)F)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1CC(CN1C(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h7,14H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: KQLZXWXCBWPDAD-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: (S)-tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

登记号

• CAS号: 215918-21-1

理论计算性质

• Acid pKa: 15.0792885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2594005
• LogD (pH = 7.4): 1.2594005
• Log P: 1.2594005
• 摩尔折射率: 52.8018 cm^3
• 极化性: 20.618832 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%