1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 112961
• 分子式: C12H19NO4
• 平均质量: 241.28356
• 单一同位素质量: 241.13140809
• SMILES: N1(C(=O)C(=O)C(CC)(C)C)C(C(=O)O)CCC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCCC1C(=O)O)(C)C
• InChI: InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)
• InChIKey: FOPALECPEUVCTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 186268-78-0
• MDL号: MFCD02179274
• PubChem SID: 162097739
• PubChem CID: 17791209

理论计算性质

• Acid pKa: 3.9942782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5311497
• LogD (pH = 7.4): -1.1162171
• Log P: 2.0461257
• 摩尔折射率: 61.2796 cm^3
• 极化性: 23.97512 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84 - 87 °C

产品相关信息

• 纯度: >97%