2-{1-[(tert-butoxy)carbonyl]-5-oxopiperazin-2-yl}acetic acid

• ChemBase编号: 802588
• 分子式: C11H18N2O5
• 平均质量: 258.27102
• 单一同位素质量: 258.12157169
• SMILES: C1(CNC(=O)CN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(N1CC(=O)NCC1CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-6-8(14)12-5-7(13)4-9(15)16/h7H,4-6H2,1-3H3,(H,12,14)(H,15,16)
• InChIKey: PKXIDWWHETUSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(tert-butoxy)carbonyl]-5-oxopiperazin-2-yl}acetic acid
• IUPAC传统名: [1-(tert-butoxycarbonyl)-5-oxopiperazin-2-yl]acetic acid
• 别名: 2-CARBOXYMETHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 4.257989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6756961
• LogD (pH = 7.4): -3.4049053
• Log P: -0.41173047
• 摩尔折射率: 60.9772 cm^3
• 极化性: 24.06846 Å^3
• 极化表面积: 95.94 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%