tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate

C20H27F3N2O3 — CID 163218717

IUPACtert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3/c1-13-5-6-15(24-16(13)20(21,22)23)27-14-7-9-19(10-8-14)11-25(12-19)17(26)28-18(2,3)4/h5-6,14H,7-12H2,1-4H3
InChIKeyCRKWTAIIQCHHAO-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 163218717) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID163218717
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3/c1-13-5-6-15(24-16(13)20(21,22)23)27-14-7-9-19(10-8-14)11-25(12-19)17(26)28-18(2,3)4/h5-6,14H,7-12H2,1-4H3
InChIKeyCRKWTAIIQCHHAO-UHFFFAOYSA-N
XLogP4.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate (CID 163218717) is tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is Cc1ccc(OC2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1C(F)(F)F.
What is the InChIKey of tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is CRKWTAIIQCHHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-13-5-6-15(24-16(13)20(21,22)23)27-14-7-9-19(10-8-14)11-25(12-19)17(26)28-18(2,3)4/h5-6,14H,7-12H2,1-4H3.
What are the key properties of tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 163218717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).