1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboximidic acid

• ChemBase ID: 103723
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: CC1(C)CC(C(=N)O)C(C)(C)N1O
• Canonical SMILES: OC(=N)C1CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6,13H,5H2,1-4H3,(H2,10,12)
• InChIKey: UXDLYVBMRUIQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboximidic acid
• IUPAC Traditional name: 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboximidic acid
• Synonyms: 3-Carbamoyl-2,2,5,5-tetramethyl-1-pyrrolidineoxy; 3-Carbamoyl-2,2,5,5-tetramethylpyrrolidin-1-yloxy; 3-CARBAMOYL-PROXYL

Database IDs

• CAS Number: 4399-80-8
• EC Number: 224-533-5
• PubChem SID: 162090430
• PubChem CID: 92211

CALCULATED PROPERTIES

• Acid pKa: 5.999927
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0306273
• LogD (pH = 7.4): -0.47028977
• Log P: -0.47209448
• Molar Refractivity: 60.9577 cm^3
• Polarizability: 19.90415 Å^3
• Polar Surface Area: 67.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true