tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

C17H22F3N3O4S — CID 169160995

IUPACtert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H22F3N3O4S/c1-11-12(5-6-13(21-11)17(18,19)20)28(25,26)23-9-16(10-23)7-22(8-16)14(24)27-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyXPOVCXGHHUQRDE-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate

tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (PubChem CID 169160995) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
PubChem CID169160995
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Nametert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H22F3N3O4S/c1-11-12(5-6-13(21-11)17(18,19)20)28(25,26)23-9-16(10-23)7-22(8-16)14(24)27-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyXPOVCXGHHUQRDE-UHFFFAOYSA-N
XLogP2.65
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160869
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169161083
tert-butyl 4-[(6-ethenyl-2-methyl-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 170143969
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-N-methyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738090
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 7-(4-cyanophenyl)sulfonyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156856759
tert-butyl 1-(4-fluorophenyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxylate
CID 86682348
tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 176919888
tert-butyl 2-(2,2-dimethylpropylsulfonyl)-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 162745655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (CID 169160995) is tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is Cc1nc(C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The InChIKey is XPOVCXGHHUQRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-11-12(5-6-13(21-11)17(18,19)20)28(25,26)23-9-16(10-23)7-22(8-16)14(24)27-15(2,3)4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 169160995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).