tert-butyl 4-(benzylamino)-6-oxo-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 796101
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1(C(=O)C=C(CC1)NCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC1=O)NCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-10-9-14(11-15(19)20)18-12-13-7-5-4-6-8-13/h4-8,11,18H,9-10,12H2,1-3H3
• InChIKey: WWBYQOACZOSPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(benzylamino)-6-oxo-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(benzylamino)-2-oxo-5,6-dihydropyridine-1-carboxylate
• Synonyms: tert-Butyl 4-(benzylaMino)-2-oxo-5,6-dihydropyridine-1(2H)-carboxylate

Database IDs

• CAS Number: 1245649-71-1

CALCULATED PROPERTIES

• Acid pKa: 18.715164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1449661
• LogD (pH = 7.4): 2.1449661
• Log P: 2.1449661
• Molar Refractivity: 85.9947 cm^3
• Polarizability: 32.724556 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%