(1R,4S)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid

• ChemBase编号: 38441
• 分子式: C11H17NO4
• 平均质量: 227.25698
• 单一同位素质量: 227.11575803
• SMILES: C1[C@@H](C=C[C@@H]1C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1C=C[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h4-5,7-8H,6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
• InChIKey: WOUNTSATDZJBLP-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-4-{[(tert-butoxy)carbonyl]amino}cyclopent-2-ene-1-carboxylic acid
• IUPAC传统名: (1R,4S)-4-[(tert-butoxycarbonyl)amino]cyclopent-2-ene-1-carboxylic acid
• 别名: (1R,4S)-(+)-4-(Boc-氨基)-2-环戊烯羧酸; (1R,4S)-Boc-4-aminocyclopent-2-ene-carboxylic acid; (1R,4S)-(-)-4-(tert-Butoxycarbonyl)Aminocyclopent-2-ene-1-carboxylic acid; (1R,4S)-(-)-4-Aminocyclopent-2-ene-1-carboxylic acid, N-BOC protected; (1R,4S)-(+)-4-(Boc-amino)-2-cyclopentene-1-carboxylic acid

登记号

• CAS号: 151907-80-1; 108999-93-5
• MDL号: MFCD00211288; MFCD00211287
• Beilstein号: 6177417
• PubChem SID: 161001748; 24846414
• PubChem CID: 7019281

理论计算性质

• Acid pKa: 4.369589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07835983
• LogD (pH = 7.4): -1.6731874
• Log P: 1.2380707
• 摩尔折射率: 58.4075 cm^3
• 极化性: 22.50623 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

• 比旋光度: [α]20/D +48.5±2°, c = 1% in methanol

安全信息

• 保存注意事项: IRRITANT; Irritant/Air Sensitive/Store under inert gas
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: purum
• Empirical Formula (Hill Notation): C11H17NO4