methyl 3-oxo-3-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]propanoate

• ChemBase ID: 62001
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)CC(C(=O)CC(=O)OC)C1)Cc1ccncc1
• Canonical SMILES: COC(=O)CC(=O)C1CN(C(=O)C1)Cc1ccncc1
• InChI: InChI=1S/C14H16N2O4/c1-20-14(19)7-12(17)11-6-13(18)16(9-11)8-10-2-4-15-5-3-10/h2-5,11H,6-9H2,1H3
• InChIKey: QVNOZHCRJWHKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]propanoate
• IUPAC Traditional name: methyl 3-oxo-3-[5-oxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]propanoate
• Synonyms: 3-Oxo-3-(5-oxo-1-pyridin-4-ylmethyl-pyrrolidin-3-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143169
• PubChem SID: 162027740
• PubChem CID: 46949959

CALCULATED PROPERTIES

• Acid pKa: 11.33497
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.020996341
• LogD (pH = 7.4): 0.12893078
• Log P: -0.10273255
• Molar Refractivity: 70.3605 cm^3
• Polarizability: 27.38286 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false