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

• ChemBase编号: 270630
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C(=O)(N(CC1CNCC1)C)OC(C)(C)C
• Canonical SMILES: O=C(N(CC1CNCC1)C)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13(4)8-9-5-6-12-7-9/h9,12H,5-8H2,1-4H3
• InChIKey: ICTZUPNLSITARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate; tert-butyl N-methyl-N-[(pyrrolidin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate
• 别名: tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate; tert-Butyl Methyl(pyrrolidin-3-ylMethyl)carbaMate

登记号

• CAS号: 802983-66-0
• MDL号: MFCD08061960
• PubChem SID: 164326540
• PubChem CID: 50988964

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4486847
• LogD (pH = 7.4): -2.3341103
• Log P: 0.79166156
• 摩尔折射率: 59.9631 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 41.57 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): 1.347

产品相关信息

• 纯度: 95%; 98%