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

• ChemBase ID: 805811
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)Cc1ccc(cc1)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-19(2,3)16-9-7-15(8-10-16)13-17-14-22(12-11-21-17)18(23)24-20(4,5)6/h7-10,17,21H,11-14H2,1-6H3
• InChIKey: TVNXGTDMTYHQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[(4-tert-butylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(4-tert-butylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: 3-(4-TERT-BUTYL-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0857093
• LogD (pH = 7.4): 3.7513344
• Log P: 4.1723437
• Molar Refractivity: 98.1476 cm^3
• Polarizability: 38.73491 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%