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

• ChemBase编号: 161041
• 分子式: C11H18N4O4
• 平均质量: 270.28502
• 单一同位素质量: 270.13280508
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C11H18N4O4/c1-11(2,3)19-10(17)15-6-7(13-14-12)5-8(15)9(16)18-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
• InChIKey: BJQMWOSPZUZYNW-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
• 别名: (2S,4R)-4-Azido-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic Acid Methyl Ester; (2S-trans)-4-Azido-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; (2S,4R)-4-Azido-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester

登记号

• CAS号: 121147-97-5
• PubChem SID: 162255176
• PubChem CID: 11219435

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89054686
• LogD (pH = 7.4): 0.89054686
• Log P: 1.0045925
• 摩尔折射率: 65.4389 cm^3
• 极化性: 25.357939 Å^3
• 极化表面积: 85.27 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

• 溶解度: CD3OD; CDCl3
• 外观: Yellow Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A856350

Used in the preparation of neuronal nitric oxide synthase inhibitors.

参考文献

• Seo, J. et al.; Bioorg. Med. Chem. 15, 1928 (2007)