methyl 1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxycyclopentane-1-carboxylate

• ChemBase编号: 811335
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: C1(CC(CC1)O)(C(=O)OC)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: COC(=O)C1(CCC(C1)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO5/c1-27-20(25)22(11-10-14(24)12-22)23-21(26)28-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19,24H,10-13H2,1H3,(H,23,26)
• InChIKey: FZENGCHVMVPETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxycyclopentane-1-carboxylate
• IUPAC传统名: methyl 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxycyclopentane-1-carboxylate
• 别名: 1-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-HYDROXY-CYCLOPENTANECARBOXYLIC ACID METHYL ESTER

理论计算性质

• Acid pKa: 13.32866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7457833
• LogD (pH = 7.4): 2.7457829
• Log P: 2.7457833
• 摩尔折射率: 102.9312 cm^3
• 极化性: 41.5062 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%