tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C18H24F3N3O3 — CID 71547983

IUPACtert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(25)24-8-7-23-11-13(9-12(23)10-24)26-15-6-4-5-14(22-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyFOYDXAPCXWUMAS-QWHCGFSZSA-N
MW387.40 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 71547983) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID71547983
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Nametert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(25)24-8-7-23-11-13(9-12(23)10-24)26-15-6-4-5-14(22-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyFOYDXAPCXWUMAS-QWHCGFSZSA-N
XLogP3.17
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

US10233177, Example 72
CID 145713793
US10550105, Example 6
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US10550105, Example 333
CID 154826008
4-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]morpholine
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1,4-Dimethyl-2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine
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(4R,5S)-4-methyl-5-propan-2-yl-1-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 139052321
(8aR)-7-[(6-methoxy-2-pyridinyl)methyl]-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368682
2-(2-Fluorophenoxy)-1-(4-((6-methylpyridin-2-yl)oxy)piperidin-1-yl)ethanone
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1-(2-{4-[(6-Methylpyridin-2-YL)oxy]piperidin-1-YL}-2-oxoethyl)pyrrolidine-2,5-dione
CID 71799590
1-[2-[[6-(Trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-2-one
CID 86782663
6-[(2S)-1-(4-acetylpiperazin-1-yl)hex-5-en-2-yl]oxypyridine-2-carbonitrile
CID 95895325
8-Methyl-3-{[6-(trifluoromethyl)pyridin-2-yl]oxy}-8-azabicyclo[3.2.1]octane
CID 110188167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 71547983) is tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1.
What is the InChIKey of tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is FOYDXAPCXWUMAS-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-17(2,3)27-16(25)24-8-7-23-11-13(9-12(23)10-24)26-15-6-4-5-14(22-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 71547983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).