methyl 5-[(diethylamino)methyl]furan-2-carboxylate

• ChemBase ID: 120415
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(oc(cc1)CN(CC)CC)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc(o1)C(=O)OC)CC
• InChI: InChI=1S/C11H17NO3/c1-4-12(5-2)8-9-6-7-10(15-9)11(13)14-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: BZGPZAHMZYQRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(diethylamino)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(diethylamino)methyl]furan-2-carboxylate
• Synonyms: methyl 5-((diethylamino)methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162214768
• PubChem CID: 915400

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.1258136
• LogD (pH = 7.4): 0.644568
• Log P: 1.6119832
• Molar Refractivity: 58.3916 cm^3
• Polarizability: 22.364824 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0