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

• ChemBase ID: 66984
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1C(=O)C2(c3ccccc13)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-16(2,3)22-15(21)19-10-8-17(9-11-19)12-6-4-5-7-13(12)18-14(17)20/h4-7H,8-11H2,1-3H3,(H,18,20)
• InChIKey: YEJCWMVHDBKPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 252882-60-3
• MDL Number: MFCD10566051
• PubChem SID: 162032720
• PubChem CID: 21268375

CALCULATED PROPERTIES

• Acid pKa: 13.236343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3142996
• LogD (pH = 7.4): 2.3142989
• Log P: 2.3142996
• Molar Refractivity: 84.8857 cm^3
• Polarizability: 32.231186 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+%; 97%