tert-butyl 4-methylpiperazine-1-carboxylate

• ChemBase ID: 162606
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1N(CCN(C1)C(=O)OC(C)(C)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-5-11(4)6-8-12/h5-8H2,1-4H3
• InChIKey: CJDYFMIDIQXELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-methylpiperazine-1-carboxylate
• Synonyms: 4-Methyl-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; 1-Methyl-4-(tert-butoxycarbonyl)piperazine; 4-Methylpiperazine-1-carboxylic Acid tert-Butyl Ester; N-Boc-N-methylpiperazine

Database IDs

• CAS Number: 53788-49-1
• PubChem SID: 162256741
• PubChem CID: 11401394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.46415603
• LogD (pH = 7.4): 0.82112086
• Log P: 0.93743414
• Molar Refractivity: 55.7386 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - B656970

Used in the preparation of piperazine-1-carboxamide derivatives as fatty acid amide hydrolase (FAAH) inhibitors.

REFERENCES

• Glorius, F., et al.: Org. Biomol. Chem., 3, 4171 (2005)