methyl (2S,4S)-4-(2,3-dimethylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47544
• 分子式: C14H20ClNO3
• 平均质量: 285.7665
• 单一同位素质量: 285.11317119
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1cccc(c1C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1cccc(c1C)C.Cl
• InChI: InChI=1S/C14H19NO3.ClH/c1-9-5-4-6-13(10(9)2)18-11-7-12(15-8-11)14(16)17-3;/h4-6,11-12,15H,7-8H2,1-3H3;1H/t11-,12-;/m0./s1
• InChIKey: CUYWUHWVIUXLJJ-FXMYHANSSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561402
• PubChem SID: 162052307
• PubChem CID: 56831465

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1780621
• LogD (pH = 7.4): 2.204744
• Log P: 2.2620494
• 摩尔折射率: 68.4936 cm^3
• 极化性: 27.147406 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 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