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

• ChemBase ID: 805349
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C1(CN(CCN1Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(14(12-19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
• InChIKey: VLRKCGUUHDUPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(tert-butoxy)carbonyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-(tert-butoxycarbonyl)piperazine-2-carboxylic acid
• Synonyms: 1-BENZYL-4-BOC-PIPERAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 181956-25-2

CALCULATED PROPERTIES

• Acid pKa: 1.6532297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2722687
• LogD (pH = 7.4): -0.46830928
• Log P: -0.27002522
• Molar Refractivity: 86.1811 cm^3
• Polarizability: 33.812065 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%