tert-butyl N-[4-oxo-4-(pyridin-3-yl)butyl]carbamate

• ChemBase ID: 799260
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(CCCNC(=O)OC(C)(C)C)c1cnccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC(=O)c1cccnc1
• InChI: InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-9-5-7-12(17)11-6-4-8-15-10-11/h4,6,8,10H,5,7,9H2,1-3H3,(H,16,18)
• InChIKey: ZTNFKUOAJCTSHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-oxo-4-(pyridin-3-yl)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-oxo-4-(pyridin-3-yl)butyl]carbamate
• Synonyms: 4-Bocamino-1-pyridin-3-yl-butan-1-one

Database IDs

• CAS Number: 1134327-87-9

CALCULATED PROPERTIES

• Acid pKa: 15.087747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3990155
• LogD (pH = 7.4): 1.4067625
• Log P: 1.4068624
• Molar Refractivity: 71.991 cm^3
• Polarizability: 27.972466 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%