tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate

• ChemBase ID: 799206
• Molecular Formular: C14H21NO6
• Molecular Mass: 299.31964
• Monoisotopic Mass: 299.1368874
• SMILES: C1(=O)CCN(CC1C(=O)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C(=O)C1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21NO6/c1-5-20-12(18)11(17)9-8-15(7-6-10(9)16)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: RSNKXJXWNHBZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate

Database IDs

• CAS Number: 518990-24-2; 518974-65-7

CALCULATED PROPERTIES

• Acid pKa: 14.406076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8332118
• LogD (pH = 7.4): 1.8332118
• Log P: 1.8332118
• Molar Refractivity: 73.3193 cm^3
• Polarizability: 28.747202 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%