1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 274973
• 分子式: C10H17NO5
• 平均质量: 231.24568
• 单一同位素质量: 231.11067265
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)
• InChIKey: BENKAPCDIOILGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: N-Boc-trans-4-Hydroxy-L-proline; 1-[(tert-butoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• CAS号: 13726-69-7
• MDL号: MFCD00053370; MFCD00794625
• PubChem SID: 164330883
• PubChem CID: 335255

理论计算性质

• Acid pKa: 3.8219287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6426647
• LogD (pH = 7.4): -3.2138205
• Log P: 0.038354035
• 摩尔折射率: 54.3773 cm^3
• 极化性: 21.618986 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145 - 147°C
• 疏水性(logP): 0.648

产品相关信息

• 纯度: 95%; 97%