methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

C12H13F3N2O4 — CID 65441641

IUPACmethyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)ccc1=O)NC(C)=O
InChIInChI=1S/C12H13F3N2O4/c1-7(18)16-9(11(20)21-2)6-17-5-8(12(13,14)15)3-4-10(17)19/h3-5,9H,6H2,1-2H3,(H,16,18)
InChIKeyYQLDXHOISNEMQW-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.54
Rot. Bonds4

About methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 65441641) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID65441641
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(Cn1cc(C(F)(F)F)ccc1=O)NC(C)=O
InChIInChI=1S/C12H13F3N2O4/c1-7(18)16-9(11(20)21-2)6-17-5-8(12(13,14)15)3-4-10(17)19/h3-5,9H,6H2,1-2H3,(H,16,18)
InChIKeyYQLDXHOISNEMQW-UHFFFAOYSA-N
XLogP0.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (CID 65441641) is methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is COC(=O)C(Cn1cc(C(F)(F)F)ccc1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is YQLDXHOISNEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(18)16-9(11(20)21-2)6-17-5-8(12(13,14)15)3-4-10(17)19/h3-5,9H,6H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate has a molecular weight of 306.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 65441641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).