ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate

• ChemBase ID: 86247
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: O=C(C1C(c2cnccc2)CC=CC1)OCC
• Canonical SMILES: CCOC(=O)C1CC=CCC1c1cccnc1
• InChI: InChI=1S/C14H17NO2/c1-2-17-14(16)13-8-4-3-7-12(13)11-6-5-9-15-10-11/h3-6,9-10,12-13H,2,7-8H2,1H3
• InChIKey: ATAHZGDGVWUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 6-(pyridin-3-yl)cyclohex-3-ene-1-carboxylate
• Synonyms: ethyl 6-(3-pyridyl)cyclohex-3-ene-1-carboxylate

Database IDs

• MDL Number: MFCD00817023
• PubChem SID: 162073363
• PubChem CID: 2798128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1476946
• LogD (pH = 7.4): 2.2328548
• Log P: 2.2340875
• Molar Refractivity: 66.9669 cm^3
• Polarizability: 25.793976 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true