(2S)-6-oxopiperazine-2-carboxylic acid

• ChemBase ID: 797266
• Molecular Formular: C5H8N2O3
• Molecular Mass: 144.12862
• Monoisotopic Mass: 144.05349213
• SMILES: [C@H]1(CNCC(=O)N1)C(=O)O
• Canonical SMILES: O=C1CNC[C@H](N1)C(=O)O
• InChI: InChI=1S/C5H8N2O3/c8-4-2-6-1-3(7-4)5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
• InChIKey: YFTIUIRRLXUUIK-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-oxopiperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-6-oxopiperazine-2-carboxylic acid
• Synonyms: (S)-6-Oxopiperazine-2-carboxylic acid; (2S)-6-OXOPIPERAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 1240584-74-0

CALCULATED PROPERTIES

• Acid pKa: 2.7619472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.236004
• LogD (pH = 7.4): -4.694359
• Log P: -4.228744
• Molar Refractivity: 31.3578 cm^3
• Polarizability: 12.623535 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%