methyl 4-{[(tert-butoxy)carbonyl]amino}-2-methyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 245681
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(c(NC(=O)OC(C)(C)C)c[nH]c1C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-7-9(10(15)17-5)8(6-13-7)14-11(16)18-12(2,3)4/h6,13H,1-5H3,(H,14,16)
• InChIKey: VYQURFPQMOHHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(tert-butoxy)carbonyl]amino}-2-methyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: methyl 4-[(tert-butoxycarbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
• 别名: methyl 4-{[(tert-butoxy)carbonyl]amino}-2-methyl-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 164301591
• PubChem CID: 71757767

理论计算性质

• Acid pKa: 12.006035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1671293
• LogD (pH = 7.4): 2.167119
• Log P: 2.1671293
• 摩尔折射率: 68.284 cm^3
• 极化性: 25.390018 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109 - 111°C
• 疏水性(logP): 2.445

产品相关信息

• 纯度: 95%