tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate

• ChemBase编号: 799434
• 分子式: C10H19NO3
• 平均质量: 201.26276
• 单一同位素质量: 201.13649347
• SMILES: N1([C@@H](C[C@H](C1)O)C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m1/s1
• InChIKey: BXZADLGAYWRZCR-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
• 别名: (2R,4R)-N-Boc-4-hydroxy-2-methylpyrrolidine; (2S,4R)-tert-butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate

登记号

• CAS号: 114676-93-6

理论计算性质

• Acid pKa: 14.813776
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.76498944
• LogD (pH = 7.4): 0.76498944
• Log P: 0.76498944
• 摩尔折射率: 52.9662 cm^3
• 极化性: 20.97339 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%