tert-butyl 2-(3-oxopiperazin-1-yl)acetate

• ChemBase ID: 117768
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N1(CC(=O)OC(C)(C)C)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)7-12-5-4-11-8(13)6-12/h4-7H2,1-3H3,(H,11,13)
• InChIKey: UCIUMZXITSLNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-oxopiperazin-1-yl)acetate
• IUPAC Traditional name: tert-butyl 2-(3-oxopiperazin-1-yl)acetate
• Synonyms: tert-butyl (3-oxopiperazin-1-yl)acetate

Database IDs

• MDL Number: MFCD16653294
• PubChem SID: 162102527
• PubChem CID: 8547296

CALCULATED PROPERTIES

• Acid pKa: 14.293961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4257467
• LogD (pH = 7.4): -0.4090193
• Log P: -0.4088017
• Molar Refractivity: 55.4819 cm^3
• Polarizability: 21.962282 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.079

Product Information

• Purity: 95+%