methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate

• ChemBase ID: 176115
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1C(CC(=O)C(C1(C)C)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C1C(=O)CC(NC1(C)C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2)6-7(13)8(9(14)15-5)11(3,4)12-10/h8,12H,6H2,1-5H3
• InChIKey: FZQMQLOFIFWFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• IUPAC Traditional name: methyl 2,2,6,6-tetramethyl-4-oxopiperidine-3-carboxylate
• Synonyms: 2,2,6,6-Tetramethyl-4-oxo-3-piperidinecarboxylic Acid Methyl Ester; 4-Oxo-2,2,6,6-tetramethyl-3-piperidinecarboxylic Acid Methyl Ester

Database IDs

• CAS Number: 1159977-55-5
• PubChem SID: 164232025
• PubChem CID: 46782655

CALCULATED PROPERTIES

• Acid pKa: 10.428479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61339206
• LogD (pH = 7.4): 0.96273094
• Log P: 1.0649612
• Molar Refractivity: 56.3436 cm^3
• Polarizability: 22.64278 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Low Melting Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O870450

Intermediate for the synthesis of spin labelled amino acids.