tert-butyl 2-oxopiperazine-1-carboxylate

• ChemBase ID: 292355
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: CC(C)(C)OC(=O)N1CCNCC1=O
• Canonical SMILES: O=C1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-5-4-10-6-7(11)12/h10H,4-6H2,1-3H3
• InChIKey: SORUSJZOKKMNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-oxopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-oxopiperazine-1-carboxylate
• Synonyms: tert-Butyl 2-oxopiperazine-1-carboxylate

Database IDs

• CAS Number: 889958-14-9
• PubChem SID: 180677886
• PubChem CID: 21868412

CALCULATED PROPERTIES

• Acid pKa: 18.83611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3631136
• LogD (pH = 7.4): 0.031276584
• Log P: 0.19217244
• Molar Refractivity: 50.523 cm^3
• Polarizability: 20.132935 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%