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

• ChemBase ID: 285516
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(=O)(N1CCN(C(C(=O)O)CCC)CC1)OC(C)(C)C
• Canonical SMILES: CCCC(N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H26N2O4/c1-5-6-11(12(17)18)15-7-9-16(10-8-15)13(19)20-14(2,3)4/h11H,5-10H2,1-4H3,(H,17,18)
• InChIKey: NUXDRIDMHUTPRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pentanoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]pentanoic acid
• Synonyms: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}pentanoic acid

Database IDs

• MDL Number: MFCD21602536
• PubChem SID: 180671047
• PubChem CID: 72118866

CALCULATED PROPERTIES

• Acid pKa: 1.2670525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.768789
• LogD (pH = 7.4): -0.8220447
• Log P: -0.76832813
• Molar Refractivity: 75.4421 cm^3
• Polarizability: 29.771938 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%