(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid

• ChemBase编号: 38451
• 分子式: C11H19NO4
• 平均质量: 229.27286
• 单一同位素质量: 229.13140809
• SMILES: C1[C@@H](CC[C@@H]1C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8-5-4-7(6-8)9(13)14/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t7-,8+/m0/s1
• InChIKey: RNJQBGXOSAQQDG-JGVFFNPUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1S,3R)-3-[(tert-butoxycarbonyl)amino]cyclopentane-1-carboxylic acid
• 别名: (1S,3R)-(+)-3-(Boc-氨基)环戊烷羧酸; (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclopentane-1-carboxylic acid; (1S,3R)-Boc-3-aminocyclopentane-1 carboxylic acid; (1S,3R)-(+)-3-(Boc-amino)cyclopentanecarboxylic acid; (1S,3R)-3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid

登记号

• CAS号: 261165-05-3
• MDL号: MFCD01320857
• PubChem SID: 24846415; 161001758
• PubChem CID: 1512529

理论计算性质

• Acid pKa: 4.478376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38433668
• LogD (pH = 7.4): -1.3822997
• Log P: 1.4440849
• 摩尔折射率: 57.4449 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: 110-114 °C; 110-114°C
• 比旋光度: [α]/D +16.0±1°, c = 1% in methanol; +16.0 (c=1 in methanol)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >97%; ≥96.0% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C11H19NO4