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

C12H14F3NO3 — CID 81319020

IUPACmethyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-8(12(13,14)15)5-4-6-9(16)17/h4-6H,7H2,1-3H3
InChIKeyYHXDQNMOCRLCAE-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.07
Rot. Bonds3

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

methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 81319020) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID81319020
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)Cn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-8(12(13,14)15)5-4-6-9(16)17/h4-6H,7H2,1-3H3
InChIKeyYHXDQNMOCRLCAE-UHFFFAOYSA-N
XLogP2.07
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Methyl 1-(2-methylprop-2-enyl)-2-oxo-6-(trifluoromethyl)pyridine-3-carboxylate
CID 68495405
1-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]ethyl acetate
CID 174564970
Methyl 3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanoate
CID 60670497
Butyl 3-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]propanoate
CID 71604472
Methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
CID 79630061
methyl (E)-2-methyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]but-2-enoate
CID 81318677
2-Methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81318896
Ethyl 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
CID 81319157
3-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81319391
Methyl 3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate
CID 81319393
Ethyl 2-[[2-oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]prop-2-enoate
CID 81319522
2,2-Dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 81320098

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate (CID 81319020) is methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate is COC(=O)C(C)(C)Cn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is YHXDQNMOCRLCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-8(12(13,14)15)5-4-6-9(16)17/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate?
methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate has a molecular weight of 277.24 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 81319020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).