1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxylic acid

• ChemBase ID: 62783
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: N1(C(CN(c2ccc(cc2)OC)CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,3)24-16(22)19-10-9-18(11-14(19)15(20)21)12-5-7-13(23-4)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,20,21)
• InChIKey: PBHVVKGRIQONMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)piperazine-2-carboxylic acid
• Synonyms: 4-(4-Methoxy-phenyl)-piperazine-1,2-dicarboxylic acid 1-tert-butyl ester

Database IDs

• MDL Number: MFCD21606069
• PubChem SID: 162028522
• PubChem CID: 66509359

CALCULATED PROPERTIES

• Acid pKa: 3.9899974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.58701396
• LogD (pH = 7.4): -0.931559
• Log P: 1.8536738
• Molar Refractivity: 88.5302 cm^3
• Polarizability: 34.14671 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false