tert-butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 54977
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: C12(CC(=O)c3ccccc13)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)c1c2cccc1)OC(C)(C)C
• InChI: InChI=1S/C18H23NO3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-15(20)13-6-4-5-7-14(13)18/h4-7H,8-12H2,1-3H3
• InChIKey: OWYHAYAJHNQBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-2H-spiro[indene-1,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 159634-59-0
• MDL Number: MFCD03701251
• PubChem SID: 162059740
• PubChem CID: 18673579

CALCULATED PROPERTIES

• Acid pKa: 16.486757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.566871
• LogD (pH = 7.4): 2.566871
• Log P: 2.566871
• Molar Refractivity: 84.9747 cm^3
• Polarizability: 32.919445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 99%