tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydro-1H-pyrrole-1-carboxylate

• ChemBase ID: 292871
• Molecular Formular: C10H14F3NO5S
• Molecular Mass: 317.2820696
• Monoisotopic Mass: 317.05447821
• SMILES: CC(C)(C)OC(=O)N1CC=C(C1)OS(=O)(=O)C(F)(F)F
• Canonical SMILES: O=C(N1CC=C(C1)OS(=O)(=O)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H14F3NO5S/c1-9(2,3)18-8(15)14-5-4-7(6-14)19-20(16,17)10(11,12)13/h4H,5-6H2,1-3H3
• InChIKey: FXWRRWKJFCPRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydro-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(trifluoromethanesulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
• Synonyms: tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)-2,5-dihydro-1H-pyrrole-1-carboxylate

Database IDs

• CAS Number: 630121-86-7
• PubChem SID: 180678402
• PubChem CID: 59648037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2894342
• LogD (pH = 7.4): 2.2894342
• Log P: 2.2894342
• Molar Refractivity: 63.1333 cm^3
• Polarizability: 24.726568 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%