methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

C14H17F3N2O4 — CID 59411182

IUPACmethyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCOCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O4/c1-22-13(21)10(6-9-2-4-23-5-3-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyUKFKJQHHPYQJPK-JTQLQIEISA-N
MW334.29 g/mol
LogP1.79
Rot. Bonds4

About methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (PubChem CID 59411182) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
PubChem CID59411182
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Namemethyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCOCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C14H17F3N2O4/c1-22-13(21)10(6-9-2-4-23-5-3-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1
InChIKeyUKFKJQHHPYQJPK-JTQLQIEISA-N
XLogP1.79
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
CID 59411175
Methyl 3-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
CID 67144383
Methyl 3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
CID 68479614
Methyl 2-cyclohexyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]acetate
CID 70868348

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (CID 59411182) is methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is COC(=O)[C@H](CC1CCOCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The InChIKey is UKFKJQHHPYQJPK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-22-13(21)10(6-9-2-4-23-5-3-9)19-8-11(14(15,16)17)18-7-12(19)20/h7-10H,2-6H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate has a molecular weight of 334.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is sourced from PubChem (CID 59411182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).