(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(4-iodophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21231
• 分子式: C16H20INO5
• 平均质量: 433.23817
• 单一同位素质量: 433.03862075
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H20INO5/c1-16(2,3)23-15(21)18-9-12(8-13(18)14(19)20)22-11-6-4-10(17)5-7-11/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13-/m0/s1
• InChIKey: OJWUZZHWGZOQDV-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(4-iodophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(4-iodophenoxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-iodophenoxy)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687116
• PubChem SID: 160984538
• PubChem CID: 26192645

理论计算性质

• Acid pKa: 3.1174972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94705856
• LogD (pH = 7.4): -0.15741517
• Log P: 3.3014503
• 摩尔折射率: 91.9997 cm^3
• 极化性: 36.41109 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false