1-[(tert-butoxy)carbonyl]-5-oxopiperazine-2-carboxylic acid

• ChemBase编号: 802580
• 分子式: C10H16N2O5
• 平均质量: 244.24444
• 单一同位素质量: 244.10592162
• SMILES: C1(CNC(=O)CN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C1NCC(N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-5-7(13)11-4-6(12)8(14)15/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)
• InChIKey: PYQDNNRESXVUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-5-oxopiperazine-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
• 别名: 1-TERT-BUTOXYCARBONYL-5-OXO-PIPERAZINE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 3.7063465
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2892294
• LogD (pH = 7.4): -3.7994595
• Log P: -0.496554
• 摩尔折射率: 56.3529 cm^3
• 极化性: 22.254992 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%