tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate

• ChemBase编号: 241816
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C(=O)(NCC1CNC(C1)C)OC(C)(C)C
• Canonical SMILES: CC1NCC(C1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-8-5-9(6-12-8)7-13-10(14)15-11(2,3)4/h8-9,12H,5-7H2,1-4H3,(H,13,14)
• InChIKey: WKMNQHVVKMVXIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate
• 别名: tert-butyl N-[(5-methylpyrrolidin-3-yl)methyl]carbamate

登记号

• MDL号: MFCD22565933
• PubChem SID: 164297726
• PubChem CID: 71756886

理论计算性质

• Acid pKa: 15.840658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.2560852
• LogD (pH = 7.4): -2.1598501
• Log P: 0.98456055
• 摩尔折射率: 59.4852 cm^3
• 极化性: 23.692034 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): 1.804

产品相关信息

• 纯度: 95%