tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate

C14H18F3N3O5S — CID 163323438

IUPACtert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C14H18F3N3O5S/c1-12(2,3)24-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)25-26(22,23)14(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeyWEEUZJAJHQKXIP-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate

tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (PubChem CID 163323438) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
PubChem CID163323438
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC Nametert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C14H18F3N3O5S/c1-12(2,3)24-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)25-26(22,23)14(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeyWEEUZJAJHQKXIP-UHFFFAOYSA-N
XLogP2.00
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.00
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-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (CID 163323438) is tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The InChIKey is WEEUZJAJHQKXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S/c1-12(2,3)24-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)25-26(22,23)14(15,16)17/h6H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
tert-butyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 2.00, 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-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 163323438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).