tert-butyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate

• ChemBase ID: 112963
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n12c(C3(Nc4c1cccc4)CCN(C(=O)OC(C)(C)C)CC3)ccc2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1n1c2ccc1)OC(C)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-19(2,3)25-18(24)22-13-10-20(11-14-22)17-9-6-12-23(17)16-8-5-4-7-15(16)21-20/h4-9,12,21H,10-11,13-14H2,1-3H3
• InChIKey: RIZMHDANSJWNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate
• IUPAC Traditional name: tert-butyl 5'H-spiro[piperidine-4,4'-pyrrolo[1,2-a]quinoxaline]-1-carboxylate
• Synonyms: tert-butyl 2',8'-diazaspiro[piperidine-4,7'- tricyclo[7.4.0.0^{2,6}]tridecane]- 1'(13'),3',5',9',11'-pentaene-1-carboxylate

Database IDs

• MDL Number: MFCD11100220
• PubChem SID: 162097779
• PubChem CID: 27282739

CALCULATED PROPERTIES

• Acid pKa: 17.509289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0968168
• LogD (pH = 7.4): 2.1041062
• Log P: 2.1042
• Molar Refractivity: 109.4774 cm^3
• Polarizability: 38.30221 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116 °C

Product Information

• Purity: >95%