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

• ChemBase ID: 68651
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N1C(=O)C2(c3ccccc13)CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)C(=O)Nc1c2cccc1)OC(C)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-15(2,3)21-14(20)18-9-8-16(10-18)11-6-4-5-7-12(11)17-13(16)19/h4-7H,8-10H2,1-3H3,(H,17,19)
• InChIKey: FHCRLRHLKXXJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 205383-87-5
• MDL Number: MFCD08458288
• PubChem SID: 162034381
• PubChem CID: 11000714

CALCULATED PROPERTIES

• Acid pKa: 13.17692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0256383
• LogD (pH = 7.4): 2.0256376
• Log P: 2.0256383
• Molar Refractivity: 80.1307 cm^3
• Polarizability: 30.39396 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+%