1-[4-(4-methoxyphenyl)oxane-4-carbonyl]pyrrolidine

• ChemBase ID: 220433
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23NO3/c1-20-15-6-4-14(5-7-15)17(8-12-21-13-9-17)16(19)18-10-2-3-11-18/h4-7H,2-3,8-13H2,1H3
• InChIKey: GIHSEACCXIKGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxyphenyl)oxane-4-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(4-methoxyphenyl)oxane-4-carbonyl]pyrrolidine

Database IDs

• PubChem SID: 164276343
• PubChem CID: 976895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.776014
• LogD (pH = 7.4): 1.7760141
• Log P: 1.7760141
• Molar Refractivity: 81.6102 cm^3
• Polarizability: 31.701477 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds