1-(furan-2-ylmethoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 120526
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: N1(CC(O)COCc2occc2)CCCC1
• Canonical SMILES: OC(CN1CCCC1)COCc1ccco1
• InChI: InChI=1S/C12H19NO3/c14-11(8-13-5-1-2-6-13)9-15-10-12-4-3-7-16-12/h3-4,7,11,14H,1-2,5-6,8-10H2
• InChIKey: IAICTQOJDXPPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-(furan-2-ylmethoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-(furan-2-ylmethoxy)-3-(pyrrolidin-1-yl)propan-2-ol

Database IDs

• PubChem SID: 162214879
• PubChem CID: 2771920

CALCULATED PROPERTIES

• Acid pKa: 14.097363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.601191
• LogD (pH = 7.4): -1.1361473
• Log P: 0.70337623
• Molar Refractivity: 61.5386 cm^3
• Polarizability: 24.041449 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true