tert-butyl N-{3-[4-(benzyloxy)phenyl]prop-2-yn-1-yl}carbamate

• ChemBase ID: 275613
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C(=O)(OC(C)(C)C)NCC#Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NCC#Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-21(2,3)25-20(23)22-15-7-10-17-11-13-19(14-12-17)24-16-18-8-5-4-6-9-18/h4-6,8-9,11-14H,15-16H2,1-3H3,(H,22,23)
• InChIKey: VHAFZILPUKCUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-[4-(benzyloxy)phenyl]prop-2-yn-1-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-[4-(benzyloxy)phenyl]prop-2-yn-1-yl}carbamate
• Synonyms: tert-butyl N-{3-[4-(benzyloxy)phenyl]prop-2-yn-1-yl}carbamate

Database IDs

• MDL Number: MFCD19381935
• PubChem SID: 164331523
• PubChem CID: 54593776

CALCULATED PROPERTIES

• Acid pKa: 13.391644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6317573
• LogD (pH = 7.4): 4.6317573
• Log P: 4.6317573
• Molar Refractivity: 96.1121 cm^3
• Polarizability: 37.962883 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 4.484

Product Information

• Purity: 95%