1,3-diethyl 2-[(2-chloropyridin-3-yl)formamido]propanedioate

• ChemBase ID: 79032
• Molecular Formular: C13H15ClN2O5
• Molecular Mass: 314.7216
• Monoisotopic Mass: 314.06694927
• SMILES: N(C(=O)c1cccnc1Cl)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H15ClN2O5/c1-3-20-12(18)9(13(19)21-4-2)16-11(17)8-6-5-7-15-10(8)14/h5-7,9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: YTBWWHUBOGTCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(2-chloropyridin-3-yl)formamido]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(2-chloropyridin-3-yl)formamido]propanedioate
• Synonyms: diethyl 2-{[(2-chloro-3-pyridyl)carbonyl]amino}malonate

Database IDs

• MDL Number: MFCD00117487
• PubChem SID: 162043795
• PubChem CID: 2774602

CALCULATED PROPERTIES

• Acid pKa: 3.3705542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4936688
• LogD (pH = 7.4): -1.4882678
• Log P: 1.131817
• Molar Refractivity: 74.8424 cm^3
• Polarizability: 28.831676 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true