methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase编号: 47583
• 分子式: C13H14ClF3N2O5
• 平均质量: 370.7088696
• 单一同位素质量: 370.0543339
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C13H13F3N2O5.ClH/c1-22-12(19)9-5-8(6-17-9)23-11-3-2-7(13(14,15)16)4-10(11)18(20)21;/h2-4,8-9,17H,5-6H2,1H3;1H/t8-,9-;/m0./s1
• InChIKey: QUBIBRRPDOVUGM-OZZZDHQUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC传统名: methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• 别名: Methyl (2S,4S)-4-[2-nitro-4-(trifluoromethyl)-phenoxy]-2-pyrrolidinecarboxylate hydrochloride

登记号

• MDL号: MFCD13561440
• PubChem SID: 162052346
• PubChem CID: 56831510

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0786563
• LogD (pH = 7.4): 2.0090485
• Log P: 2.0530393
• 摩尔折射率: 71.7096 cm^3
• 极化性: 26.949009 Å^3
• 极化表面积: 93.38 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