2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 277948
• 分子式: C11H18N2O5
• 平均质量: 258.27102
• 单一同位素质量: 258.12157169
• SMILES: C(=O)(N1CC(=O)N(CC(=O)O)CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-4-12(7-9(15)16)8(14)6-13/h4-7H2,1-3H3,(H,15,16)
• InChIKey: QHPTYSXSHRLTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]acetic acid
• 别名: 2-{4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid; 4-Carboxymethyl-3-oxo-piperazine-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 549506-47-0
• MDL号: MFCD04115297
• PubChem SID: 164333858
• PubChem CID: 17040175

理论计算性质

• Acid pKa: 3.279358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6872602
• LogD (pH = 7.4): -3.9152257
• Log P: -0.48483422
• 摩尔折射率: 61.5043 cm^3
• 极化性: 24.06846 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149 - 151°C
• 疏水性(logP): 1.921

产品相关信息

• 纯度: 95%; 97%