tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate

• ChemBase编号: 92443
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1([C@@H](c2ccccc2)CC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN([C@H](C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-12(17)9-13(16)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
• InChIKey: RDNNEKXIEMELDH-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate
• 别名: tert-Butyl (2R)-2-Phenyl-4-oxopyrrolidine-1-carboxylate; (2R)-2-Phenyl-4-oxopyrrolidine, N-BOC protected 97%

登记号

• MDL号: MFCD08056348
• PubChem SID: 162079141
• PubChem CID: 24813650

理论计算性质

• Acid pKa: 18.083773
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6205053
• LogD (pH = 7.4): 2.6205053
• Log P: 2.6205053
• 摩尔折射率: 71.7473 cm^3
• 极化性: 28.146873 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true