tert-butyl (3R,4S)-3-(3-ethoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase编号: 37519
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)CO)c1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)[C@@H]1CN(C[C@H]1CO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-5-22-15-8-6-7-13(9-15)16-11-19(10-14(16)12-20)17(21)23-18(2,3)4/h6-9,14,16,20H,5,10-12H2,1-4H3/t14-,16-/m0/s1
• InChIKey: HGFQVUGATGCNKU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R,4S)-3-(3-ethoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R,4S)-3-(3-ethoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• 别名: tert-Butyl (3R,4S)-3-(3-ethoxyphenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

登记号

• MDL号: MFCD12028188
• PubChem SID: 161000826
• PubChem CID: 25220554

理论计算性质

• Acid pKa: 15.40826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1638765
• LogD (pH = 7.4): 2.1638765
• Log P: 2.1638765
• 摩尔折射率: 89.3094 cm^3
• 极化性: 34.89857 Å^3
• 极化表面积: 59.0 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