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

• ChemBase编号: 21248
• 分子式: C18H25NO5
• 平均质量: 335.3948
• 单一同位素质量: 335.17327291
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO5/c1-5-12-6-8-13(9-7-12)23-14-10-15(16(20)21)19(11-14)17(22)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: BFZRTUCQJZGPFF-GJZGRUSLSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687110
• PubChem SID: 160984555
• PubChem CID: 26192680

理论计算性质

• Acid pKa: 3.7253845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5562143
• LogD (pH = 7.4): 0.035428137
• Log P: 3.3304956
• 摩尔折射率: 88.2794 cm^3
• 极化性: 34.747986 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 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