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

• ChemBase ID: 306221
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1cccc(c1)/C=C/C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+
• InChIKey: JSIGICUAXLIURX-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one
• Synonyms: 1-Cinnamoylpyrrolidine

Database IDs

• CAS Number: 52438-21-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1822927
• LogD (pH = 7.4): 2.1822932
• Log P: 2.1822932
• Molar Refractivity: 62.2165 cm^3
• Polarizability: 23.543184 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder