methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

• ChemBase ID: 191864
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)Nc1c(OC)cccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C15H19N3O5/c1-22-12-6-4-3-5-10(12)17-15(21)18-8-7-16-14(20)11(18)9-13(19)23-2/h3-6,11H,7-9H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: PAGSJLHXTOOENG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{1-[(2-methoxyphenyl)carbamoyl]-3-oxopiperazin-2-yl}acetate

Database IDs

• PubChem SID: 164247774
• PubChem CID: 3546258

CALCULATED PROPERTIES

• Acid pKa: 11.816734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03687048
• LogD (pH = 7.4): -0.036886074
• Log P: -0.03687028
• Molar Refractivity: 81.9872 cm^3
• Polarizability: 31.267355 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds