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

C14H18F3N3O3S — CID 164859421

IUPACtert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(OSC(F)(F)F)cc32)C1
InChIInChI=1S/C14H18F3N3O3S/c1-12(2,3)22-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)23-24-14(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeySODRMDKOKRTWBV-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.32
Rot. Bonds2

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

tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (PubChem CID 164859421) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
PubChem CID164859421
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Nametert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCn3nc(OSC(F)(F)F)cc32)C1
InChIInChI=1S/C14H18F3N3O3S/c1-12(2,3)22-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)23-24-14(15,16)17/h6H,4-5,7-8H2,1-3H3
InChIKeySODRMDKOKRTWBV-UHFFFAOYSA-N
XLogP3.32
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate (CID 164859421) is tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC2(CCn3nc(OSC(F)(F)F)cc32)C1.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
The InChIKey is SODRMDKOKRTWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-12(2,3)22-11(21)19-7-13(8-19)4-5-20-9(13)6-10(18-20)23-24-14(15,16)17/h6H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate?
tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfanyloxy)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 164859421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).