benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

• ChemBase编号: 799433
• 分子式: C13H16FNO3
• 平均质量: 253.2694432
• 单一同位素质量: 253.1114216
• SMILES: N1(C(CC(C1)O)CF)C(=O)OCc1ccccc1
• Canonical SMILES: FCC1CC(CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C13H16FNO3/c14-7-11-6-12(16)8-15(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2
• InChIKey: OKPKDJNOAPJUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
• 别名: (2S,4R)-benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate; (2R,4R)-benzyl 2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate

理论计算性质

• Acid pKa: 14.808346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2796848
• LogD (pH = 7.4): 1.2796848
• Log P: 1.2796848
• 摩尔折射率: 63.6248 cm^3
• 极化性: 24.763775 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%