tert-butyl 6-fluoro-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase ID: 65287
• Molecular Formular: C18H22FNO3
• Molecular Mass: 319.3705832
• Monoisotopic Mass: 319.15837179
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)c1cc(ccc1C(=O)C2)F
• Canonical SMILES: Fc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)CC2=O
• InChI: InChI=1S/C18H22FNO3/c1-17(2,3)23-16(22)20-8-6-18(7-9-20)11-15(21)13-5-4-12(19)10-14(13)18/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: BHMZKFCDJYJFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-fluoro-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 6-fluoro-3-oxo-2H-spiro[indene-1,4'-piperidine]-1'-carboxylate
• Synonyms: 6-Fluoro-3-oxo-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 910442-55-6
• MDL Number: MFCD08460788
• PubChem SID: 162031026
• PubChem CID: 49760976

CALCULATED PROPERTIES

• Acid pKa: 16.318949
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.709573
• LogD (pH = 7.4): 2.709573
• Log P: 2.709573
• Molar Refractivity: 85.1911 cm^3
• Polarizability: 32.612648 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: 97%