1-(4-phenyloxane-4-carbonyl)pyrrolidine

• ChemBase ID: 191823
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)N1CCCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C16H21NO2/c18-15(17-10-4-5-11-17)16(8-12-19-13-9-16)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2
• InChIKey: OITWUAYOICOFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyloxane-4-carbonyl)pyrrolidine
• IUPAC Traditional name: 1-(4-phenyloxane-4-carbonyl)pyrrolidine

Database IDs

• PubChem SID: 164247733
• PubChem CID: 744323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9336852
• LogD (pH = 7.4): 1.9336853
• Log P: 1.9336853
• Molar Refractivity: 75.147 cm^3
• Polarizability: 29.18267 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds