methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate

C12H13F3N2O4 — CID 81308626

IUPACmethyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(Cn1c(C(F)(F)F)cccc1=O)NC(C)=O
InChIInChI=1S/C12H13F3N2O4/c1-7(18)16-8(11(20)21-2)6-17-9(12(13,14)15)4-3-5-10(17)19/h3-5,8H,6H2,1-2H3,(H,16,18)
InChIKeyFIJOAMLNCVQFOY-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.54
Rot. Bonds4

About methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate

methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 81308626) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID81308626
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(Cn1c(C(F)(F)F)cccc1=O)NC(C)=O
InChIInChI=1S/C12H13F3N2O4/c1-7(18)16-8(11(20)21-2)6-17-9(12(13,14)15)4-3-5-10(17)19/h3-5,8H,6H2,1-2H3,(H,16,18)
InChIKeyFIJOAMLNCVQFOY-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

Analyze methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate with MolForge

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Related Compounds

1-[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 25965675
1-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 25965676
Methyl 2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]acetate
CID 39040360
Methyl 3-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
CID 40212600
1-[2-(1-Methoxypropan-2-ylamino)-2-oxoethyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 51075128
methyl 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoate
CID 60712519
ethyl 2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]propanoate
CID 61502010
Methyl 2-acetamido-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
CID 65441641
2-Amino-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81318580
2-Acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81319862
methyl (2S)-2-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoate
CID 87040189
1-[2-(Ethylamino)-3-methoxypropyl]-6-(trifluoromethyl)pyridin-2-one
CID 107506369

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate (CID 81308626) is methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate is COC(=O)C(Cn1c(C(F)(F)F)cccc1=O)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is FIJOAMLNCVQFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(18)16-8(11(20)21-2)6-17-9(12(13,14)15)4-3-5-10(17)19/h3-5,8H,6H2,1-2H3,(H,16,18).
What are the key properties of methyl 2-acetamido-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
methyl 2-acetamido-3-[2-oxo-6-(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-6-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 81308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).