tert-butyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 163250
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: O(C(=O)N1CCN(CC1)Cc1cccc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-14-6-5-7-15(12-14)13-18-8-10-19(11-9-18)16(20)21-17(2,3)4/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: WMBMUICSIFOYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-methylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: 4-[(3-Methylphenyl)methyl]-1-piperazinecarboxylic Acid-d8 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl 1-(3-Methylbenzyl)piperazine

Database IDs

• PubChem SID: 162257385
• PubChem CID: 22662616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6574712
• LogD (pH = 7.4): 3.02726
• Log P: 3.1753287
• Molar Refractivity: 85.3924 cm^3
• Polarizability: 33.20453 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690540

Meclizine intermediate.