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

• ChemBase ID: 162604
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: c1cncc(c1)C(=O)CCCN(C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N(CCCC(=O)c1cccnc1)C)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11H,6,8,10H2,1-4H3
• InChIKey: LAQWVKRWOMLJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]carbamate
• IUPAC Traditional name: tert-butyl N-methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]carbamate
• Synonyms: N-Boc-4-(methylamino)-1-(3-pyridyl)-1-butanone

Database IDs

• CAS Number: 1159977-15-7
• PubChem SID: 162256739
• PubChem CID: 46780876

CALCULATED PROPERTIES

• Acid pKa: 15.67609
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6226916
• LogD (pH = 7.4): 1.6304386
• Log P: 1.6305385
• Molar Refractivity: 76.8877 cm^3
• Polarizability: 29.809326 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil