tert-butyl (3S,4S)-3-(bromomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 800244
• 分子式: C14H20BrNO3
• 平均质量: 330.2175
• 单一同位素质量: 329.06265551
• SMILES: N1(C[C@H]([C@@H](C1)c1occc1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CN(C[C@H]1c1ccco1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(17)16-8-10(7-15)11(9-16)12-5-4-6-18-12/h4-6,10-11H,7-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: YCYKDIJETSXQIX-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S,4S)-3-(bromomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S,4S)-3-(bromomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate
• 别名: (3S,4S)-tert-butyl 3-(bromomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.450723
• LogD (pH = 7.4): 2.450723
• Log P: 2.450723
• 摩尔折射率: 76.5782 cm^3
• 极化性: 29.561743 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: >97%ee