tert-butyl 5-ethyl-2,4-dioxopiperidine-1-carboxylate

• ChemBase ID: 294720
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: CCC1CN(C(=O)OC(C)(C)C)C(=O)CC1=O
• Canonical SMILES: CCC1CN(C(=O)OC(C)(C)C)C(=O)CC1=O
• InChI: InChI=1S/C12H19NO4/c1-5-8-7-13(10(15)6-9(8)14)11(16)17-12(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: KNXSCLVWCAEWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-ethyl-2,4-dioxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-ethyl-2,4-dioxopiperidine-1-carboxylate
• Synonyms: 1-Boc-5-Ethyl-2,4-dioxopiperidine

Database IDs

• CAS Number: 845267-80-3
• MDL Number: MFCD19689659
• PubChem SID: 180680251
• PubChem CID: 69181746

CALCULATED PROPERTIES

• Acid pKa: 10.4654045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0029929
• LogD (pH = 7.4): 2.0026243
• Log P: 2.0029974
• Molar Refractivity: 61.5687 cm^3
• Polarizability: 24.216213 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%