methyl 3-oxopiperazine-2-carboxylate

• ChemBase ID: 811183
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C1(C(=O)NCCN1)C(=O)OC
• Canonical SMILES: COC(=O)C1NCCNC1=O
• InChI: InChI=1S/C6H10N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h4,7H,2-3H2,1H3,(H,8,9)
• InChIKey: COCNAGDUHUJERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxopiperazine-2-carboxylate
• IUPAC Traditional name: methyl 3-oxopiperazine-2-carboxylate
• Synonyms: 3-OXO-PIPERAZINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 41817-92-9

CALCULATED PROPERTIES

• Acid pKa: 9.947017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3322477
• LogD (pH = 7.4): -1.3307558
• Log P: -1.3294746
• Molar Refractivity: 36.2771 cm^3
• Polarizability: 14.665114 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%