tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C14H19F3N4O2 — CID 171533050

IUPACtert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)20-6-13(7-20)4-9(5-13)21-8-18-10(19-21)14(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyCNIJZFJTKBLYLW-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.87
Rot. Bonds1

About tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 171533050) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID171533050
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1
InChIInChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)20-6-13(7-20)4-9(5-13)21-8-18-10(19-21)14(15,16)17/h8-9H,4-7H2,1-3H3
InChIKeyCNIJZFJTKBLYLW-UHFFFAOYSA-N
XLogP2.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
[6-[[4-(methylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170774053
tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135341976
[6-[[1-(trifluoromethyl)imidazol-2-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533430
tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104474
[6-[[4-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533269
[6-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533369
[6-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-[6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171533181

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 171533050) is tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CNIJZFJTKBLYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)20-6-13(7-20)4-9(5-13)21-8-18-10(19-21)14(15,16)17/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171533050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).