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

C12H14F3NO3 — CID 79630061

IUPACmethyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-6-8(12(13,14)15)4-5-9(16)17/h4-6H,7H2,1-3H3
InChIKeyKZXBABVVZXGBLA-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.07
Rot. Bonds3

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

methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 79630061) 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-5-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID79630061
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)(C)Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-6-8(12(13,14)15)4-5-9(16)17/h4-6H,7H2,1-3H3
InChIKeyKZXBABVVZXGBLA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (CID 79630061) is methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is COC(=O)C(C)(C)Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is KZXBABVVZXGBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-11(2,10(18)19-3)7-16-6-8(12(13,14)15)4-5-9(16)17/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
methyl 2,2-dimethyl-3-[2-oxo-5-(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-5-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 79630061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).