methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 45803
• 分子式: C11H20ClNO4
• 平均质量: 265.7338
• 单一同位素质量: 265.10808581
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)OC(=O)CC(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)OC(=O)CC(C)C.Cl
• InChI: InChI=1S/C11H19NO4.ClH/c1-7(2)4-10(13)16-8-5-9(12-6-8)11(14)15-3;/h7-9,12H,4-6H2,1-3H3;1H/t8-,9-;/m0./s1
• InChIKey: FIPKQPSCMCNPLN-OZZZDHQUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-[(3-methylbutanoyl)oxy]-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13559799
• PubChem SID: 162050566
• PubChem CID: 56829542

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09897778
• LogD (pH = 7.4): 0.74017984
• Log P: 0.77430403
• 摩尔折射率: 57.0793 cm^3
• 极化性: 23.368298 Å^3
• 极化表面积: 64.63 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