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

• ChemBase ID: 44644
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N1CCN(CC(C(=O)O)c2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-9-19(10-12-20)13-15(16(21)22)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,22)
• InChIKey: BBMNXLMHULBUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-phenylpropanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]-2-phenylpropanoic acid
• Synonyms: 3-[4-(tert-Butoxycarbonyl)piperazino]-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD11841037
• PubChem SID: 162049407
• PubChem CID: 45588421

CALCULATED PROPERTIES

• Acid pKa: 3.2484434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34911907
• LogD (pH = 7.4): -0.5748857
• Log P: -0.3505872
• Molar Refractivity: 91.1921 cm^3
• Polarizability: 35.64867 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%