tert-butyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate

• ChemBase ID: 290354
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: O=C(N1CCN(c2ccc(C)cc2C#N)CC1)OC(C)(C)C
• Canonical SMILES: N#Cc1cc(C)ccc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-13-5-6-15(14(11-13)12-18)19-7-9-20(10-8-19)16(21)22-17(2,3)4/h5-6,11H,7-10H2,1-4H3
• InChIKey: SMHVKEMURDOLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1027911-78-9
• PubChem SID: 180675885
• PubChem CID: 11551204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1980634
• LogD (pH = 7.4): 3.198072
• Log P: 3.198072
• Molar Refractivity: 86.9999 cm^3
• Polarizability: 32.810646 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%