2-{4-[(tert-butoxy)carbonyl]-2-oxo-5-phenylpiperazin-1-yl}acetic acid

• ChemBase ID: 802651
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN1CC(c2ccccc2)N(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-10-14(20)18(11-15(21)22)9-13(19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22)
• InChIKey: LHSFEVQMTVSCJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]-2-oxo-5-phenylpiperazin-1-yl}acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)-2-oxo-5-phenylpiperazin-1-yl]acetic acid
• Synonyms: 4-CARBOXYMETHYL-5-OXO-2-PHENYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.5072238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6853227
• LogD (pH = 7.4): -2.0738096
• Log P: 1.2994059
• Molar Refractivity: 85.7871 cm^3
• Polarizability: 33.54626 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%