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

• ChemBase ID: 76207
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)C(c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccc(cc1)C)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-13-5-7-14(8-6-13)15(16(21)22)19-9-11-20(12-10-19)17(23)24-18(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,21,22)
• InChIKey: CLCQDAVXBHICCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(4-methylphenyl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](4-methylphenyl)acetic acid
• Synonyms: [4-(tert-Butoxycarbonyl)piperazin-1-yl](4-methylphenyl)acetic acid; Piperazin-4-yl(4-methylphenyl)acetic acid, N1-BOC protected

Database IDs

• MDL Number: MFCD01862501
• PubChem SID: 162041115
• PubChem CID: 2762229

CALCULATED PROPERTIES

• Acid pKa: 1.1922569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17839737
• LogD (pH = 7.4): -0.02566405
• Log P: 0.18143879
• Molar Refractivity: 91.2223 cm^3
• Polarizability: 35.57094 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant