methyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 112960
• 分子式: C13H21NO4
• 平均质量: 255.31014
• 单一同位素质量: 255.14705816
• SMILES: N1(C(=O)C(=O)C(CC)(C)C)C(C(=O)OC)CCC1
• Canonical SMILES: COC(=O)C1CCCN1C(=O)C(=O)C(CC)(C)C
• InChI: InChI=1S/C13H21NO4/c1-5-13(2,3)10(15)11(16)14-8-6-7-9(14)12(17)18-4/h9H,5-8H2,1-4H3
• InChIKey: VLNHKSCDLQIJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate

登记号

• CAS号: 186268-77-9
• MDL号: MFCD02179273
• PubChem SID: 162098359
• PubChem CID: 22257827

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1920197
• LogD (pH = 7.4): 2.1920197
• Log P: 2.1920197
• 摩尔折射率: 66.0487 cm^3
• 极化性: 26.045235 Å^3
• 极化表面积: 63.68 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: Oil

产品相关信息

• 纯度: >97%