(2E)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

• ChemBase ID: 306256
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1c(ccc(c1)/C=C/C(=O)N1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCCC1
• InChI: InChI=1S/C14H17NO2/c1-17-13-7-4-12(5-8-13)6-9-14(16)15-10-2-3-11-15/h4-9H,2-3,10-11H2,1H3/b9-6+
• InChIKey: JYEDISZKFNNREA-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
• Synonyms: Piperlotine A

Database IDs

• CAS Number: 389572-70-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0246215
• LogD (pH = 7.4): 2.024622
• Log P: 2.024622
• Molar Refractivity: 68.6797 cm^3
• Polarizability: 26.045238 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder