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

• ChemBase ID: 125724
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: C1CCCN1C(CC)C(=O)c1ccccc1
• Canonical SMILES: CCC(C(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
• InChIKey: GSESDIFGJCCBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrrolidin-1-yl)butan-1-one
• IUPAC Traditional name: α-pyrrolidinobutiophenone
• Synonyms: Alpha-Pyrrolidinobutiophenone

Database IDs

• CAS Number: 13415-54-8
• PubChem SID: 162220074
• PubChem CID: 23199082
• Wikipedia Title: Alpha-Pyrrolidinobutiophenone

CALCULATED PROPERTIES

• Acid pKa: 18.05477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7106953
• LogD (pH = 7.4): 2.42393
• Log P: 2.919476
• Molar Refractivity: 66.4487 cm^3
• Polarizability: 25.930796 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true