methyl (1S,4R)-4-acetamidocyclopent-2-ene-1-carboxylate

• ChemBase编号: 159124
• 分子式: C9H13NO3
• 平均质量: 183.20442
• 单一同位素质量: 183.08954328
• SMILES: C1=C[C@H](C[C@H]1NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C=C[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C9H13NO3/c1-6(11)10-8-4-3-7(5-8)9(12)13-2/h3-4,7-8H,5H2,1-2H3,(H,10,11)/t7-,8+/m1/s1
• InChIKey: NEJBWENICROWTO-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4R)-4-acetamidocyclopent-2-ene-1-carboxylate
• IUPAC传统名: methyl (1S,4R)-4-acetamidocyclopent-2-ene-1-carboxylate
• 别名: cis-(+/-)-4-(Acetylamino)-2-Cyclopentene-1-carboxylic Acid Methyl Ester; (1R,4S)-rel-4-(Acetylamino)-2-cyclopentene-1-carboxylic Acid Methyl Ester

登记号

• CAS号: 61865-49-4
• PubChem SID: 162253259
• PubChem CID: 361509

理论计算性质

• Acid pKa: 15.441163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2892867
• LogD (pH = 7.4): -0.28928605
• Log P: -0.28928602
• 摩尔折射率: 47.7474 cm^3
• 极化性: 18.354876 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - A168245

Carbovir intermediate.

参考文献

• Ikbal, M., et al.: Eur. J. Med. Chem., 24, 415 (1989)
• Mahmoudian, M., et al.: Enz. Microb. Technol., 14, 911 (1989)