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

C17H22F3N3O2S — CID 169160869

IUPACtert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22F3N3O2S/c1-11-12(5-6-13(21-11)17(18,19)20)26-23-9-16(10-23)7-22(8-16)14(24)25-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyBQKLWMWSBUBXKH-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.97
Rot. Bonds2

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

tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (PubChem CID 169160869) has the molecular formula C17H22F3N3O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
PubChem CID169160869
Molecular FormulaC17H22F3N3O2S
Molecular Weight389.44 g/mol
Exact Mass389.14
IUPAC Nametert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C17H22F3N3O2S/c1-11-12(5-6-13(21-11)17(18,19)20)26-23-9-16(10-23)7-22(8-16)14(24)25-15(2,3)4/h5-6H,7-10H2,1-4H3
InChIKeyBQKLWMWSBUBXKH-UHFFFAOYSA-N
XLogP3.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 176919888
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
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 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 8-[6-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155733544
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989
2-methyl-3-methylsulfanyl-6-(trifluoromethyl)pyridine
CID 155585893
CID 160639767
CID 160639767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate (CID 169160869) is tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is Cc1nc(C(F)(F)F)ccc1SN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
The InChIKey is BQKLWMWSBUBXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S/c1-11-12(5-6-13(21-11)17(18,19)20)26-23-9-16(10-23)7-22(8-16)14(24)25-15(2,3)4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate?
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 3.97, 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]sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 169160869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).