methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate

• ChemBase ID: 191718
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: N1(C(=O)Nc2ccccc2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H17N3O4/c1-21-12(18)9-11-13(19)15-7-8-17(11)14(20)16-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,20)
• InChIKey: BSRCJDLIPLXGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate

Database IDs

• PubChem SID: 164247628
• PubChem CID: 656047

CALCULATED PROPERTIES

• Acid pKa: 13.215452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12080098
• LogD (pH = 7.4): 0.12080037
• Log P: 0.12080099
• Molar Refractivity: 75.524 cm^3
• Polarizability: 28.71582 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds