1-tert-butyl 2-methyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate

• ChemBase编号: 162640
• 分子式: C11H17NO4
• 平均质量: 227.25698
• 单一同位素质量: 227.11575803
• SMILES: C1=CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5,7-8H,6H2,1-4H3/t8-/m0/s1
• InChIKey: WGCPPYJWSDCBNC-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 2-methyl (2S)-2,3-dihydro-1H-pyrrole-1,2-dicarboxylate
• IUPAC传统名: 1-tert-butyl 2-methyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
• 别名: (2S)-2,3-Dihydro-1H-pyrrole-1,2-dicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; (S)-2,3-Dihydro-1H-pyrrole-1,2-dicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester; N-Boc-L-proline-4-ene Methyl Ester

登记号

• CAS号: 83548-46-3
• PubChem SID: 162256775
• PubChem CID: 11770186

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3439248
• LogD (pH = 7.4): 1.3439248
• Log P: 1.3439248
• 摩尔折射率: 57.9216 cm^3
• 极化性: 22.747396 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

详细说明

Toronto Research Chemicals - B664240

A L-proline derivative used in the preparation of intermediates for dipeptidyl peptidase (DPP) IV inhibitors