tert-butyl 5-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate

• ChemBase ID: 63825
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: C12(c3cc(ccc3NC1=O)F)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: Fc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C17H21FN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-10-11(18)4-5-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
• InChIKey: XKVSTTHNVBKSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 5-fluoro-2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 5-fluoro-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate; 1'-Boc-5-Fluoro-1,2-dihydro-2-oxo-spiro[3H-indole-3,4'-piperidine]

Database IDs

• CAS Number: 866028-06-0
• MDL Number: MFCD10566054
• PubChem SID: 162029564
• PubChem CID: 45789695

CALCULATED PROPERTIES

• Acid pKa: 13.43825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4570014
• LogD (pH = 7.4): 2.4570012
• Log P: 2.4570014
• Molar Refractivity: 85.1021 cm^3
• Polarizability: 31.94405 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%