tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate

• ChemBase ID: 174334
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: c1cncc(c1)C(CCCN(C)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N(CCCC(c1cccnc1)O)C)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h5,7,9,11,13,18H,6,8,10H2,1-4H3
• InChIKey: IKOIPSXXUBXHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-[4-hydroxy-4-(pyridin-3-yl)butyl]-N-methylcarbamate
• Synonyms: 4-(N-Methyl-N-tert-butyloxycarbonyl-amino)-1-(3-pyridyl)-1-butanol; 4-(N-Methyl-N-tert-butyloxycarbonyl-amino)-1-(3-pyridyl)-1-butanol

Database IDs

• PubChem SID: 164230244
• PubChem CID: 71750609

CALCULATED PROPERTIES

• Acid pKa: 14.229045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4867117
• LogD (pH = 7.4): 1.5433183
• Log P: 1.5441028
• Molar Refractivity: 77.6167 cm^3
• Polarizability: 30.366499 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Oil