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

• ChemBase ID: 61466
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(C(=O)O)CN(CC1)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(12-14(19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)
• InChIKey: ZGEORLKSWXAMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214057-04-1
• MDL Number: MFCD09026073
• PubChem SID: 162027207
• PubChem CID: 16243838

CALCULATED PROPERTIES

• Acid pKa: 3.1518354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.309335
• LogD (pH = 7.4): -0.63190395
• Log P: -0.30779374
• Molar Refractivity: 86.1811 cm^3
• Polarizability: 33.81207 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%