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

• ChemBase ID: 814048
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O(C(=O)c1ccc(nc1)C1CNCC1)C
• Canonical SMILES: COC(=O)c1ccc(nc1)C1CCNC1
• InChI: InChI=1S/C11H14N2O2/c1-15-11(14)9-2-3-10(13-7-9)8-4-5-12-6-8/h2-3,7-8,12H,4-6H2,1H3
• InChIKey: IEVXJDOZQFAYMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196145-29-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5303469
• LogD (pH = 7.4): -2.1969068
• Log P: 0.7053372
• Molar Refractivity: 56.1945 cm^3
• Polarizability: 21.941515 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%