(2E)-1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one

• ChemBase ID: 306281
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1cccc(c1)/C=C/C(=O)N1CCC(C1)O
• Canonical SMILES: OC1CCN(C1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-12-8-9-14(10-12)13(16)7-6-11-4-2-1-3-5-11/h1-7,12,15H,8-10H2/b7-6+
• InChIKey: FHARWVZPAKTDJR-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one
• Synonyms: 1-Cinnamoyl-3-hydroxypyrrolidine

Database IDs

• CAS Number: 1344876-77-2

CALCULATED PROPERTIES

• Acid pKa: 14.82691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0345951
• LogD (pH = 7.4): 1.0345956
• Log P: 1.0345956
• Molar Refractivity: 63.5344 cm^3
• Polarizability: 24.146881 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder