tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate

• ChemBase ID: 800414
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)21-16(20)18-10-8-15(9-11-18)14-6-4-13(12-19)5-7-14/h4-7,12,15H,8-11H2,1-3H3
• InChIKey: GQPLMKUWBWJJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-formylphenyl)piperidine-1-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.074006
• LogD (pH = 7.4): 3.074006
• Log P: 3.074006
• Molar Refractivity: 83.0581 cm^3
• Polarizability: 31.806873 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%