tert-butyl N-(pyrrolidin-3-ylmethyl)carbamate

• ChemBase编号: 63313
• 分子式: C10H20N2O2
• 平均质量: 200.278
• 单一同位素质量: 200.15247789
• SMILES: C(C1CNCC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNCC1
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-8-4-5-11-6-8/h8,11H,4-7H2,1-3H3,(H,12,13)
• InChIKey: WIEJVMZWPIUWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(pyrrolidin-3-ylmethyl)carbamate; tert-butyl N-[(pyrrolidin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-(pyrrolidin-3-ylmethyl)carbamate
• 别名: tert-Butyl [(Pyrrolidin-3-yl)methyl]carbamate; tert-butyl N-(pyrrolidin-3-ylmethyl)carbamate; tert-butyl (pyrrolidin-3-ylmethyl)carbamate; tert-butyl pyrrolidin-3-ylmethylcarbamate; 3-Boc-Aminomethylpyrrolidine

登记号

• CAS号: 149366-79-0
• MDL号: MFCD04973997
• PubChem SID: 162029052
• PubChem CID: 4250767

理论计算性质

• Acid pKa: 15.793067
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.6723623
• LogD (pH = 7.4): -2.5578773
• Log P: 0.56798553
• 摩尔折射率: 55.0664 cm^3
• 极化性: 21.854008 Å^3
• 极化表面积: 50.36 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

• 疏水性(logP): 0.751

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%