tert-butyl N-[3-(4-methoxyphenyl)prop-2-yn-1-yl]carbamate

• ChemBase ID: 253370
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(OC(C)(C)C)NCC#Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C#CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(17)16-11-5-6-12-7-9-13(18-4)10-8-12/h7-10H,11H2,1-4H3,(H,16,17)
• InChIKey: WJINLHQWUAJFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(4-methoxyphenyl)prop-2-yn-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(4-methoxyphenyl)prop-2-yn-1-yl]carbamate
• Synonyms: tert-butyl 3-(4-methoxyphenyl)prop-2-ynylcarbamate

Database IDs

• MDL Number: MFCD09040476
• PubChem SID: 164309280
• PubChem CID: 16227788

CALCULATED PROPERTIES

• Acid pKa: 13.481502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9072843
• LogD (pH = 7.4): 2.907284
• Log P: 2.9072843
• Molar Refractivity: 71.4995 cm^3
• Polarizability: 28.37141 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%