1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate

• ChemBase编号: 162605
• 分子式: C12H19NO4
• 平均质量: 241.28356
• 单一同位素质量: 241.13140809
• SMILES: C1(=C)C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC(=C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-8-6-9(10(14)16-5)13(7-8)11(15)17-12(2,3)4/h9H,1,6-7H2,2-5H3/t9-/m0/s1
• InChIKey: CEEDNDKFZGTXOZ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
• 别名: (2S)-4-Methylene-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; N-Boc-4-methylene-L-proline Methyl Ester

登记号

• CAS号: 84348-39-0
• PubChem SID: 162256740
• PubChem CID: 15735985

理论计算性质

• LogD (pH = 7.4): 1.4272264
• Log P: 1.4272264
• 摩尔折射率: 62.0006 cm^3
• 极化性: 24.576635 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4272264

详细说明

Toronto Research Chemicals - B656965

An L-proline derivative with antibacterial activity used in the preparation of novel peptide deformylase inhibitors.

参考文献

• Shi, W. et al.: Bioorg. Med. Chem., 21, 1060 (2011)