tert-butyl 3-formyl-4-oxopiperidine-1-carboxylate

• ChemBase ID: 811246
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1(=O)CCN(CC1C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=CC1CN(CCC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-4-9(14)8(6-12)7-13/h7-8H,4-6H2,1-3H3
• InChIKey: ZKIQUKVRBZWAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formyl-4-oxopiperidine-1-carboxylate
• Synonyms: 1-BOC-3-FORMYL-4-OXO-PIPERIDINE

Database IDs

• CAS Number: 100501-55-1

CALCULATED PROPERTIES

• Acid pKa: 9.167656
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64924794
• LogD (pH = 7.4): 0.64204687
• Log P: 0.6493405
• Molar Refractivity: 57.5302 cm^3
• Polarizability: 22.389555 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%