2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid

• ChemBase ID: 58586
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C1N(CCC(C1)C(C(=O)O)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(C(=O)O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-9(11(15)16)10-5-7-14(8-6-10)12(17)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,15,16)
• InChIKey: FZNNOLMIECALJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146529
• PubChem SID: 162063349
• PubChem CID: 17781891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40014598
• LogD (pH = 7.4): -1.2552574
• Log P: 1.895013
• Molar Refractivity: 67.22 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0152283

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false