3-(oxan-4-yl)pyrrolidine

• ChemBase ID: 243366
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1CC(C2CCOCC2)CC1
• Canonical SMILES: O1CCC(CC1)C1CNCC1
• InChI: InChI=1S/C9H17NO/c1-4-10-7-9(1)8-2-5-11-6-3-8/h8-10H,1-7H2
• InChIKey: LTIBHODBZZLTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)pyrrolidine
• IUPAC Traditional name: 3-(oxan-4-yl)pyrrolidine
• Synonyms: 3-(oxan-4-yl)pyrrolidine

Database IDs

• MDL Number: MFCD16746204
• PubChem SID: 164299276
• PubChem CID: 62390563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.754142
• LogD (pH = 7.4): -2.6877105
• Log P: 0.48696324
• Molar Refractivity: 45.4049 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.527

Product Information

• Purity: 95%