methyl 3-oxo-3-[2-(piperidin-1-yl)pyrimidin-5-yl]propanoate

• ChemBase ID: 61116
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(ncc(C(=O)CC(=O)OC)cn1)N1CCCCC1
• Canonical SMILES: COC(=O)CC(=O)c1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C13H17N3O3/c1-19-12(18)7-11(17)10-8-14-13(15-9-10)16-5-3-2-4-6-16/h8-9H,2-7H2,1H3
• InChIKey: QMTBLIZSHBXITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[2-(piperidin-1-yl)pyrimidin-5-yl]propanoate
• IUPAC Traditional name: methyl 3-oxo-3-[2-(piperidin-1-yl)pyrimidin-5-yl]propanoate
• Synonyms: Methyl 3-oxo-3-(2-piperidin-1-ylpyrimidin-5-yl)-propanoate

Database IDs

• MDL Number: MFCD19103627
• PubChem SID: 162026857
• PubChem CID: 56760897

CALCULATED PROPERTIES

• Acid pKa: 10.197378
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2826865
• LogD (pH = 7.4): 1.28201
• Log P: 1.2827015
• Molar Refractivity: 70.7549 cm^3
• Polarizability: 26.399342 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false