(1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase编号: 38447
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: C1CC[C@@H]([C@H]1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-6-4-5-7(8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
• InChIKey: BUEPEVBYNBQNED-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1S,2S)-2-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• 别名: (1S,2S)-Boc-Acpc; cis-2-[(tert-Butoxycarbonyl)amino]cyclopentane-1-carboxylic acid; cis-1-[(tert-Butoxycarbonyl)amino]-2-carboxycyclopentane; cis-2-Aminocyclopentane-1-carboxylic acid, N-BOC protected

登记号

• CAS号: 143679-80-5; 136315-70-3
• MDL号: MFCD00800539; MFCD04974224
• PubChem SID: 161001754
• PubChem CID: 1268162

理论计算性质

• Acid pKa: 4.457254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5209839
• LogD (pH = 7.4): -1.2432277
• Log P: 1.5999924
• 摩尔折射率: 57.2909 cm^3
• 极化性: 22.755922 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 90-94°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/Store under Argon
• TSCA收录: false