tert-butyl 6,7-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase ID: 238020
• Molecular Formular: C12H19N3O4
• Molecular Mass: 269.29696
• Monoisotopic Mass: 269.1375561
• SMILES: N12C(=O)C(=O)NCC1CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCN2C(C1)CNC(=O)C2=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-4-5-15-8(7-14)6-13-9(16)10(15)17/h8H,4-7H2,1-3H3,(H,13,16)
• InChIKey: TYBJHKVZZXZMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6,7-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: tert-butyl 6,7-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: tert-butyl 6,7-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

Database IDs

• MDL Number: MFCD22375325
• PubChem SID: 164293930
• PubChem CID: 71756066

CALCULATED PROPERTIES

• Acid pKa: 11.483408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5711022
• LogD (pH = 7.4): -0.57113355
• Log P: -0.5711018
• Molar Refractivity: 66.2248 cm^3
• Polarizability: 25.830112 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%