methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate

C13H15F3N2O3 — CID 67143731

IUPACmethyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)C(CC1CCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C13H15F3N2O3/c1-21-12(20)9(5-8-3-2-4-8)18-7-10(13(14,15)16)17-6-11(18)19/h6-9H,2-5H2,1H3
InChIKeyVOUBCZGUHAGQJI-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.17
Rot. Bonds4

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

methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (PubChem CID 67143731) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
PubChem CID67143731
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Namemethyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate
SMILESCOC(=O)C(CC1CCC1)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C13H15F3N2O3/c1-21-12(20)9(5-8-3-2-4-8)18-7-10(13(14,15)16)17-6-11(18)19/h6-9H,2-5H2,1H3
InChIKeyVOUBCZGUHAGQJI-UHFFFAOYSA-N
XLogP2.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The IUPAC name of methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate (CID 67143731) is methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The canonical SMILES for methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is COC(=O)C(CC1CCC1)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
The InChIKey is VOUBCZGUHAGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-12(20)9(5-8-3-2-4-8)18-7-10(13(14,15)16)17-6-11(18)19/h6-9H,2-5H2,1H3.
What are the key properties of methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate?
methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate has a molecular weight of 304.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoate is sourced from PubChem (CID 67143731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).