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

C12H14F3N3O5S — CID 175692239

IUPACethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C12H14F3N3O5S/c1-2-22-10(19)17-6-11(7-17)3-4-18-8(11)5-9(16-18)23-24(20,21)12(13,14)15/h5H,2-4,6-7H2,1H3
InChIKeyDUEOOVMGFIIGID-UHFFFAOYSA-N
MW369.32 g/mol
LogP1.23
Rot. Bonds3

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

ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (PubChem CID 175692239) has the molecular formula C12H14F3N3O5S and a molecular weight of 369.32 g/mol. Its IUPAC name is ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
PubChem CID175692239
Molecular FormulaC12H14F3N3O5S
Molecular Weight369.32 g/mol
Exact Mass369.06
IUPAC Nameethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCCOC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C12H14F3N3O5S/c1-2-22-10(19)17-6-11(7-17)3-4-18-8(11)5-9(16-18)23-24(20,21)12(13,14)15/h5H,2-4,6-7H2,1H3
InChIKeyDUEOOVMGFIIGID-UHFFFAOYSA-N
XLogP1.23
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.23
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 ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (CID 175692239) is ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is CCOC(=O)N1CC2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1.
What is the InChIKey of ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The InChIKey is DUEOOVMGFIIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5S/c1-2-22-10(19)17-6-11(7-17)3-4-18-8(11)5-9(16-18)23-24(20,21)12(13,14)15/h5H,2-4,6-7H2,1H3.
What are the key properties of ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 175692239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).