ethyl 1-(furan-2-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 58827
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C1(C(=O)OCC)CN(Cc2occc2)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C13H19NO3/c1-2-16-13(15)11-5-3-7-14(9-11)10-12-6-4-8-17-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3
• InChIKey: SYONVDJSRIFTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(furan-2-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(furan-2-ylmethyl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(2-furylmethyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD11053047
• PubChem SID: 162063590
• PubChem CID: 45156988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8304309
• LogD (pH = 7.4): 0.940166
• Log P: 1.7066094
• Molar Refractivity: 64.7372 cm^3
• Polarizability: 25.335825 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false