tert-butyl 7-chloro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate

• ChemBase ID: 289740
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1Cl)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C17H21ClN2O3/c1-16(2,3)23-15(22)20-9-7-17(8-10-20)11-5-4-6-12(18)13(11)19-14(17)21/h4-6H,7-10H2,1-3H3,(H,19,21)
• InChIKey: AFRLTYMRDKUJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-chloro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 7-chloro-2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-carboxylate
• Synonyms: tert-Butyl 7-chloro-2-oxospiro[indoline-3,4'-piperidine]-1'-carboxylate

Database IDs

• CAS Number: 1260763-61-8
• PubChem SID: 180675271
• PubChem CID: 66570717

CALCULATED PROPERTIES

• Acid pKa: 12.083603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9183443
• LogD (pH = 7.4): 2.9183357
• Log P: 2.9183443
• Molar Refractivity: 89.6905 cm^3
• Polarizability: 34.14474 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%