tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C18H23F6N3O2 — CID 169104474

IUPACtert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cc(C(F)(F)F)n(CC(F)(F)F)n3)C2)C1
InChIInChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)6-11(7-16)4-12-5-13(18(22,23)24)27(25-12)10-17(19,20)21/h5,11H,4,6-10H2,1-3H3
InChIKeyLNNRWBKDJSPZNK-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169104474) has the molecular formula C18H23F6N3O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169104474
Molecular FormulaC18H23F6N3O2
Molecular Weight427.39 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3cc(C(F)(F)F)n(CC(F)(F)F)n3)C2)C1
InChIInChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)6-11(7-16)4-12-5-13(18(22,23)24)27(25-12)10-17(19,20)21/h5,11H,4,6-10H2,1-3H3
InChIKeyLNNRWBKDJSPZNK-UHFFFAOYSA-N
XLogP4.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784794
tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792254
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784839
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104357
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169104474) is tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cc3cc(C(F)(F)F)n(CC(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is LNNRWBKDJSPZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3O2/c1-15(2,3)29-14(28)26-8-16(9-26)6-11(7-16)4-12-5-13(18(22,23)24)27(25-12)10-17(19,20)21/h5,11H,4,6-10H2,1-3H3.
What are the key properties of tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 427.39 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).