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

• ChemBase ID: 287592
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: O=C(N1CC2(CCNCC2)c2c1cccc2)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(c3c1cccc3)CCNCC2)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O2/c1-16(2,3)21-15(20)19-12-17(8-10-18-11-9-17)13-6-4-5-7-14(13)19/h4-7,18H,8-12H2,1-3H3
• InChIKey: UIEGYIFDVIDYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 676607-31-1
• MDL Number: MFCD09266212
• PubChem SID: 180673123
• PubChem CID: 23572861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8266068
• LogD (pH = 7.4): -0.106951445
• Log P: 2.391191
• Molar Refractivity: 82.8756 cm^3
• Polarizability: 32.536057 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%