1-phenyl-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 125726
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: O=C(c1ccccc1)C(N1CCCC1)C
• Canonical SMILES: CC(C(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C13H17NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
• InChIKey: KPUJAQRFIJAORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: α-pyrrolidinopropiophenone
• Synonyms: Alpha-Pyrrolidinopropiophenone

Database IDs

• CAS Number: 19134-50-0
• PubChem SID: 162220076
• PubChem CID: 209045
• Chemspider ID: 181124
• Wikipedia Title: Alpha-Pyrrolidinopropiophenone

CALCULATED PROPERTIES

• Acid pKa: 17.4236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47830617
• LogD (pH = 7.4): 2.0834503
• Log P: 2.3969536
• Molar Refractivity: 61.9247 cm^3
• Polarizability: 24.08495 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true