benzyl 1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate

• ChemBase ID: 811117
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C1C2(c3ccccc3N1)CCN(CC2)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CNc1c2cccc1)OCc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-19(24-14-16-6-2-1-3-7-16)22-12-10-20(11-13-22)15-21-18-9-5-4-8-17(18)20/h1-9,21H,10-15H2
• InChIKey: XJUPGFXGJQIYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC Traditional name: benzyl 1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• Synonyms: 1'-(BENZYLOXYCARBONYL)SPIRO(INDOLINE-3,4'-PIPERIDINE)

Database IDs

• CAS Number: 159635-46-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0291257
• LogD (pH = 7.4): 3.0424755
• Log P: 3.0426483
• Molar Refractivity: 95.4634 cm^3
• Polarizability: 36.233727 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%