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

• ChemBase编号: 21319
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1[C@H](C(=O)OC)C[C@H](Oc2cc(c(cc2)C)C)C1
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C14H19NO3/c1-9-4-5-11(6-10(9)2)18-12-7-13(15-8-12)14(16)17-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: PPFXAAWEECTRNK-STQMWFEESA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08688231
• PubChem SID: 160984626
• PubChem CID: 26192757

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1776419
• LogD (pH = 7.4): 2.204687
• Log P: 2.2620494
• 摩尔折射率: 68.4936 cm^3
• 极化性: 27.145973 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