2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802563
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CC1
• InChI: InChI=1S/C9H14N2O3/c12-8-5-10(6-9(13)14)3-4-11(8)7-1-2-7/h7H,1-6H2,(H,13,14)
• InChIKey: XYGHYAMEKLQEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (4-CYCLOPROPYL-3-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.049504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.551562
• LogD (pH = 7.4): -3.9644902
• Log P: -2.3320065
• Molar Refractivity: 49.0151 cm^3
• Polarizability: 19.183668 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%