2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbut-3-enoic acid

• ChemBase ID: 76204
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(N1CCN(CC1)C(=O)OC(C)(C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-19(2,3)25-18(24)21-13-11-20(12-14-21)16(17(22)23)10-9-15-7-5-4-6-8-15/h4-10,16H,11-14H2,1-3H3,(H,22,23)
• InChIKey: SJGWOAUBXYMANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-4-phenylbut-3-enoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]-4-phenylbut-3-enoic acid
• Synonyms: (3E)-2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-4-phenylbut-3-enoic acid

Database IDs

• MDL Number: MFCD01862503
• PubChem SID: 162041112
• PubChem CID: 5706725

CALCULATED PROPERTIES

• Acid pKa: 1.2537464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31519356
• LogD (pH = 7.4): -0.0015169891
• Log P: 0.32148296
• Molar Refractivity: 96.4997 cm^3
• Polarizability: 37.316536 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true