tert-butyl N-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]carbamate

• ChemBase ID: 63451
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: O(C(=O)NCc1c(=O)n(ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cccn(c1=O)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)13-8-9-6-5-7-14(4)10(9)15/h5-7H,8H2,1-4H3,(H,13,16)
• InChIKey: POHFPUIVQAHADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1-methyl-2-oxopyridin-3-yl)methyl]carbamate
• Synonyms: tert-Butyl N-[(1-methyl-2-oxo-3-pyridyl)methyl]carbamate

Database IDs

• CAS Number: 1234616-68-2
• MDL Number: MFCD17214344
• PubChem SID: 162029190
• PubChem CID: 57415850

CALCULATED PROPERTIES

• Acid pKa: 14.5062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7405329
• LogD (pH = 7.4): 0.7405329
• Log P: 0.7405329
• Molar Refractivity: 65.6043 cm^3
• Polarizability: 24.756166 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%