tert-butyl 3-phenylpiperazine-1-carboxylate

• ChemBase ID: 76327
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)OC(C)(C)C)CC(c2ccccc2)NCC1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-9-16-13(11-17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3
• InChIKey: HRRFJZULVYGVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-phenylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-phenylpiperazine-1-carboxylate
• Synonyms: 3-phenyl-piperazine-1-carboxylic acid tert-butyl ester; 3-Phenylpiperazine, N1-BOC protected

Database IDs

• CAS Number: 502649-25-4
• MDL Number: MFCD03840082
• PubChem SID: 162041233
• PubChem CID: 2735358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6382844
• LogD (pH = 7.4): 2.124691
• Log P: 2.3386264
• Molar Refractivity: 74.7267 cm^3
• Polarizability: 29.596157 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant