3-{[(tert-butoxy)carbonyl]amino}-1-methylpyridin-1-ium

• ChemBase ID: 814480
• Molecular Formular: C11H17N2O2+
• Molecular Mass: 209.26488
• Monoisotopic Mass: 209.12900279
• SMILES: [n+]1(cc(ccc1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc[n+](c1)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)12-9-6-5-7-13(4)8-9/h5-8H,1-4H3/p+1
• InChIKey: WQAYYFDFMVLIQC-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-1-methylpyridin-1-ium
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-1-methylpyridin-1-ium
• Synonyms: 3-(tert-butoxycarbonylamino)-1-methylpyridinium

CALCULATED PROPERTIES

• Acid pKa: 11.739573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.276834
• LogD (pH = 7.4): -2.2768526
• Log P: -2.2768338
• Molar Refractivity: 60.3487 cm^3
• Polarizability: 22.543001 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%