ethyl 6-(pyrrolidin-3-yl)pyridine-3-carboxylate

• ChemBase ID: 814049
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: O(C(=O)c1ccc(nc1)C1CNCC1)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)C1CNCC1
• InChI: InChI=1S/C12H16N2O2/c1-2-16-12(15)10-3-4-11(14-8-10)9-5-6-13-7-9/h3-4,8-9,13H,2,5-7H2,1H3
• InChIKey: QKLSWAKEIFJZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(pyrrolidin-3-yl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-(pyrrolidin-3-yl)pyridine-3-carboxylate
• Synonyms: ethyl 6-(pyrrolidin-3-yl)nicotinate

Database IDs

• CAS Number: 1196156-35-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1735363
• LogD (pH = 7.4): -1.8400168
• Log P: 1.0621451
• Molar Refractivity: 60.9431 cm^3
• Polarizability: 23.779964 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%