ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate

• ChemBase ID: 43531
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(=O)CC(CC1=O)(C)C)c1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)N1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C16H19NO4/c1-4-21-15(20)11-6-5-7-12(8-11)17-13(18)9-16(2,3)10-14(17)19/h5-8H,4,9-10H2,1-3H3
• InChIKey: YEYOMCDECLFXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate
• Synonyms: ethyl 3-(4,4-dimethyl-2,6-dioxopiperidino)benzenecarboxylate; Ethyl 3-(4,4-dimethyl-2,6-dioxopiperidino)-benzenecarboxylate

Database IDs

• MDL Number: MFCD09152739
• PubChem SID: 162048294
• PubChem CID: 24213838

CALCULATED PROPERTIES

• Acid pKa: 18.923534
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2800827
• LogD (pH = 7.4): 2.2800827
• Log P: 2.2800827
• Molar Refractivity: 77.3543 cm^3
• Polarizability: 30.037395 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%