tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate

• ChemBase ID: 63623
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(N1CCC(C(=O)N(OC)C)CC1)OC(C)(C)C
• Canonical SMILES: CON(C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(17)15-8-6-10(7-9-15)11(16)14(4)18-5/h10H,6-9H2,1-5H3
• InChIKey: ITCQNWXLNZGEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
• Synonyms: 4-[(Methoxymethylamino)carbonyl]-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-[[methyl(methoxy)amino]carbonyl]-1-piperidinecarboxylate; 1-(tert-Butoxycarbonyl)piperidine-4-N-methyl-N-methoxycarboxamide; 4-(N-Methoxy-N-methylcarbamoyl)piperidine-1-carboxylic Acid tert-Butyl Ester; 4-[(N-Methoxy-N-methylamino)carbonyl]-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; N'-Boc-N-methoxy-N-methylpiperidine-4-carboxamide; tert-Butyl 4-[methoxy(methyl)carbamoyl]-piperidine-1-carboxylate; tert-Butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate; 4-[Methoxy(methyl)carbamoyl]piperidine, N1-BOC protected; tert-butyl 4-{[methoxy(methyl)amino]carbonyl}piperidine-1-carboxylate; 1-Boc-4-(methoxy-methyl-carbamoyl)-piperidine; 1-BOC-4-(METHOXY-METHYL-CARBAMOYL)PIPERIDINE; tert-Butyl 4-(methoxy(methyl)carbamoyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 139290-70-3
• MDL Number: MFCD07368262
• PubChem SID: 162029362
• PubChem CID: 11065582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9549377
• LogD (pH = 7.4): 0.9549377
• Log P: 0.9549377
• Molar Refractivity: 71.0362 cm^3
• Polarizability: 27.810759 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil
• Partition Coefficient: 1.179

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 96%; 98%

DETAILS

Toronto Research Chemicals - B657170

An intermediate in the production of IKK inhibitors, ERK inhibitors, p38 MAP kinase inhibitors and serotonin receptor antagonists

REFERENCES

• Ghosh, S., et al.: Bioorg. Med. Chem. Lett., 14, 5937 (2004)
• Mabire, D., et al.: J. Med. Chem., 48, 2134 (2004)