tert-butyl N-(3-phenylprop-2-yn-1-yl)carbamate

• ChemBase ID: 258162
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(=O)(OC(C)(C)C)NCC#Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCC#Cc1ccccc1
• InChI: InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,11H2,1-3H3,(H,15,16)
• InChIKey: CSCSNLXJEKWVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-phenylprop-2-yn-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-phenylprop-2-yn-1-yl)carbamate
• Synonyms: tert-butyl 3-phenylprop-2-ynylcarbamate

Database IDs

• MDL Number: MFCD11505628
• PubChem SID: 164314072
• PubChem CID: 11160602

CALCULATED PROPERTIES

• Acid pKa: 13.714058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0649557
• LogD (pH = 7.4): 3.0649555
• Log P: 3.0649557
• Molar Refractivity: 65.0363 cm^3
• Polarizability: 25.852606 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.797

Product Information

• Purity: 95%