2-{4-[(tert-butoxy)carbonyl]-5-methyl-2-oxopiperazin-1-yl}acetic acid

• ChemBase编号: 802633
• 分子式: C12H20N2O5
• 平均质量: 272.2976
• 单一同位素质量: 272.13722175
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)C
• Canonical SMILES: CC1CN(CC(=O)O)C(=O)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O5/c1-8-5-13(7-10(16)17)9(15)6-14(8)11(18)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,16,17)
• InChIKey: WSGPZRVQAHAFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-5-methyl-2-oxopiperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-5-methyl-2-oxopiperazin-1-yl]acetic acid
• 别名: 4-CARBOXYMETHYL-2-METHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.3772206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1775997
• LogD (pH = 7.4): -3.4768207
• Log P: -0.068259194
• 摩尔折射率: 65.9231 cm^3
• 极化性: 25.885607 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

产品相关信息

• 纯度: 98%