methyl 1'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-4'-carboxylate

• ChemBase ID: 112966
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C12(N(CC(C2)C(=O)OC)Cc2ccccc2)C(=O)Nc2c1cccc2
• Canonical SMILES: COC(=O)C1CN(C2(C1)C(=O)Nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-25-18(23)15-11-20(16-9-5-6-10-17(16)21-19(20)24)22(13-15)12-14-7-3-2-4-8-14/h2-10,15H,11-13H2,1H3,(H,21,24)
• InChIKey: LTHUKCPBBFCJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-4'-carboxylate
• IUPAC Traditional name: methyl 1'-benzyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-4'-carboxylate
• Synonyms: methyl 1'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-4'-carboxylate

Database IDs

• MDL Number: MFCD18157651
• PubChem SID: 162097587
• PubChem CID: 53396443

CALCULATED PROPERTIES

• Acid pKa: 12.530611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3559251
• LogD (pH = 7.4): 2.670144
• Log P: 2.7964127
• Molar Refractivity: 95.6232 cm^3
• Polarizability: 36.675724 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 °C

Product Information

• Purity: >95%