tert-butyl 3-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate

• ChemBase ID: 65933
• Molecular Formular: C14H23NO5
• Molecular Mass: 285.33612
• Monoisotopic Mass: 285.15762284
• SMILES: C(=O)(CC(=O)OC)C1CCCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)CC(=O)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO5/c1-14(2,3)20-13(18)15-7-5-6-10(9-15)11(16)8-12(17)19-4/h10H,5-9H2,1-4H3
• InChIKey: WSZRBHLROKLBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(3-methoxy-3-oxopropanoyl)-piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD11974562
• PubChem SID: 162031672
• PubChem CID: 58824255

CALCULATED PROPERTIES

• Acid pKa: 10.466832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9204093
• LogD (pH = 7.4): 1.9200422
• Log P: 1.6870807
• Molar Refractivity: 72.5807 cm^3
• Polarizability: 28.608917 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%