tert-butyl 4-benzyl(2H8)piperazine-1-carboxylate

• ChemBase ID: 162544
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-17(10-12-18)13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
• InChIKey: GVHSMUYEAWMYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-benzyl(^2H₈)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-benzyl(^2H₈)piperazine-1-carboxylate
• Synonyms: 4-(Phenylmethyl-d8)-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; 1-(tert-Butoxycarbonyl)-4-(phenylmethyl)piperazine-d8; 4-Benzyl-1-piperazinecarboxylate-d8; N'-Boc-N-Benzylpiperazine-d8

Database IDs

• PubChem SID: 162256679
• PubChem CID: 71314150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2021832
• LogD (pH = 7.4): 2.5305073
• Log P: 2.6619072
• Molar Refractivity: 80.3512 cm^3
• Polarizability: 31.439499 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B626302

Protected N-Benzylpiperazine-d8

REFERENCES

• Bannwarth, W., et al.: Bioorg. Med. Chem., Lett., 6, 1525 (1996)
• Greenwald, R., et al.: J. Med. Chem., 43, 475 (1996)
• Wills, A., et al.: Curr. Opin. Chem. Biol., 7, 346 (1996)
• Heidler, P., et al.: Bioorg. Med. Chem., 13, 585 (1996)