3-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]propanoic acid

• ChemBase ID: 14225
• Molecular Formular: C13H24N2O3
• Molecular Mass: 256.34126
• Monoisotopic Mass: 256.17869264
• SMILES: C1C(CC(NC1(C)C)(C)C)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(NC1CC(C)(C)NC(C1)(C)C)CCC(=O)O
• InChI: InChI=1S/C13H24N2O3/c1-12(2)7-9(8-13(3,4)15-12)14-10(16)5-6-11(17)18/h9,15H,5-8H2,1-4H3,(H,14,16)(H,17,18)
• InChIKey: PRKHZVHPSVEWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]propanoic acid
• Synonyms: 4-Oxo-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02224568
• PubChem SID: 160977532
• PubChem CID: 847385

CALCULATED PROPERTIES

• Acid pKa: 4.4875007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4481952
• LogD (pH = 7.4): -2.4158635
• Log P: -2.4162836
• Molar Refractivity: 68.5263 cm^3
• Polarizability: 27.214993 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false