1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase编号: 173437
• 分子式: C13H21NO5
• 平均质量: 271.30954
• 单一同位素质量: 271.14197278
• SMILES: C1C(C(=O)N([C@H]1C(=O)OC)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: COC(=O)[C@H]1CC(C(=O)N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8(9(15)18-6)7-13(4,5)10(14)16/h8H,7H2,1-6H3/t8-/m1/s1
• InChIKey: BJPCXZMEJRLORA-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-methyl (2R)-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
• 别名: (2S)-4,4-Dimethyl-5-oxo-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl)2-methyl Ester; Methyl (2S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyroglutamate

登记号

• CAS号: 158392-74-6
• PubChem SID: 164229347
• PubChem CID: 71750248

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0170841
• LogD (pH = 7.4): 2.0170841
• Log P: 2.0170841
• 摩尔折射率: 66.9275 cm^3
• 极化性: 26.782541 Å^3
• 极化表面积: 72.91 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid