1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 125412
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1CCCN1C(C)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(N1CCCC1)C
• InChI: InChI=1S/C14H19NO2/c1-11(15-9-3-4-10-15)14(16)12-5-7-13(17-2)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: QJWOQBGBEFNYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 4'-Methoxy-α-pyrrolidinopropiophenone

Database IDs

• PubChem SID: 162219762
• PubChem CID: 6430836
• Wikipedia Title: 4'-Methoxy-α-pyrrolidinopropiophenone

CALCULATED PROPERTIES

• Acid pKa: 17.603634
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4812879
• LogD (pH = 7.4): 2.003465
• Log P: 2.2392824
• Molar Refractivity: 68.3879 cm^3
• Polarizability: 26.585215 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true