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

• ChemBase ID: 815295
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(CCN1C(CN(CC1)C(=O)OC(C)(C)C)c1ccccc1)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-12-11-19(10-9-16(21)22)15(13-20)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,22)
• InChIKey: JIIGEUATDUFCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butoxy)carbonyl]-2-phenylpiperazin-1-yl}propanoic acid
• IUPAC Traditional name: 3-[4-(tert-butoxycarbonyl)-2-phenylpiperazin-1-yl]propanoic acid
• Synonyms: 3-(4-(tert-butoxycarbonyl)-2-phenylpiperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-13-2

CALCULATED PROPERTIES

• Acid pKa: 3.369986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22949749
• LogD (pH = 7.4): -0.44963044
• Log P: -0.23250377
• Molar Refractivity: 90.8054 cm^3
• Polarizability: 35.647926 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%