2-methylpropyl 1-(furan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 101845
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C(=O)(OCC(C)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CC(COC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C15H23NO3/c1-12(2)11-19-15(17)13-5-7-16(8-6-13)10-14-4-3-9-18-14/h3-4,9,12-13H,5-8,10-11H2,1-2H3
• InChIKey: WVVCLNLVEHQTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 1-(furan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: 2-methylpropyl 1-(furan-2-ylmethyl)piperidine-4-carboxylate
• Synonyms: isobutyl 1-(2-furylmethyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 1031843-74-9
• MDL Number: MFCD11055270
• PubChem SID: 162088726
• PubChem CID: 26343692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.26395568
• LogD (pH = 7.4): 1.9671657
• Log P: 2.4381971
• Molar Refractivity: 73.8868 cm^3
• Polarizability: 29.011885 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%