tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate

C16H22F3N3O5S — CID 162385104

IUPACtert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCn1nc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C16H22F3N3O5S/c1-14(2,3)26-13(23)21-7-4-15(5-8-21)6-9-22-11(15)10-12(20-22)27-28(24,25)16(17,18)19/h10H,4-9H2,1-3H3
InChIKeyOQTFJYBYEGLUQU-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate

tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate (PubChem CID 162385104) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate
PubChem CID162385104
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Nametert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CCn1nc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C16H22F3N3O5S/c1-14(2,3)26-13(23)21-7-4-15(5-8-21)6-9-22-11(15)10-12(20-22)27-28(24,25)16(17,18)19/h10H,4-9H2,1-3H3
InChIKeyOQTFJYBYEGLUQU-UHFFFAOYSA-N
XLogP2.78
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate (CID 162385104) is tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CCn1nc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate?
The InChIKey is OQTFJYBYEGLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O5S/c1-14(2,3)26-13(23)21-7-4-15(5-8-21)6-9-22-11(15)10-12(20-22)27-28(24,25)16(17,18)19/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate?
tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 425.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162385104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).