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

• ChemBase ID: 175779
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: N1CCN2C(C1)CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN2C(C1)CNCC2)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-7-6-14-5-4-13-8-10(14)9-15/h10,13H,4-9H2,1-3H3
• InChIKey: QXCNNDSNMODGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC Traditional name: tert-butyl octahydropyrazino[1,2-a]piperazine-2-carboxylate
• Synonyms: Octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylic Acid 1,1-Dimethylethyl Ester; Octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 1159825-34-9
• PubChem SID: 164231689
• PubChem CID: 45790093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6176164
• LogD (pH = 7.4): -1.21215
• Log P: 0.46127287
• Molar Refractivity: 66.1642 cm^3
• Polarizability: 26.335466 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O237000

A precursor of a new series of antibacterial quinolones.

REFERENCES

• Rink, M., et al.: Arch. Pharm., 295, 121 (1962)