4-{4-[(tert-butoxy)carbonyl]piperazin-2-yl}benzoic acid

• ChemBase ID: 62723
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CC(NCC1)c1ccc(C(=O)O)cc1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-9-8-17-13(10-18)11-4-6-12(7-5-11)14(19)20/h4-7,13,17H,8-10H2,1-3H3,(H,19,20)
• InChIKey: NOFZILQIQHEJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(tert-butoxy)carbonyl]piperazin-2-yl}benzoic acid
• IUPAC Traditional name: 4-[4-(tert-butoxycarbonyl)piperazin-2-yl]benzoic acid
• Synonyms: 3-(4-Carboxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606056
• PubChem SID: 162028462
• PubChem CID: 66509375

CALCULATED PROPERTIES

• Acid pKa: 3.784335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4046299
• LogD (pH = 7.4): -0.75724924
• Log P: -0.41403985
• Molar Refractivity: 81.9829 cm^3
• Polarizability: 31.946404 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false