ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate

C17H22F3NO3 — CID 175326969

IUPACethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
SMILESC=CCc1cn(C(C(=O)OCC)C(C)CC)c(=O)cc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-5-8-12-10-21(14(22)9-13(12)17(18,19)20)15(11(4)6-2)16(23)24-7-3/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeyNKLOXCQOGSFZKY-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.75
Rot. Bonds7

About ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate

ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate (PubChem CID 175326969) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
PubChem CID175326969
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
SMILESC=CCc1cn(C(C(=O)OCC)C(C)CC)c(=O)cc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-5-8-12-10-21(14(22)9-13(12)17(18,19)20)15(11(4)6-2)16(23)24-7-3/h5,9-11,15H,1,6-8H2,2-4H3
InChIKeyNKLOXCQOGSFZKY-UHFFFAOYSA-N
XLogP3.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl (3R)-3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 160857460
ethyl 2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-methylpentanoate
CID 175326903
ethyl 4-methyl-2-[5-[2-(3-methylazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-methylazetidine;hydrochloride
CID 165000737
ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate;ethyl 4-methyl-2-[2-oxo-5-(2-oxoethyl)-4-(trifluoromethyl)-1-pyridinyl]pentanoate;3-(fluoromethyl)azetidine
CID 165011439
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl (2S,3R)-3-methyl-2-pyrrol-1-ylpentanoate
CID 42579739
ethyl (2S)-3-methyl-2-pyrrol-1-ylpentanoate
CID 17389832
ethyl 2-[5-[3-(methoxymethyl)azetidin-1-yl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoate
CID 164800915
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
ethyl 2-(5-bromo-3-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoate;ethyl 2-(3-fluoro-4-methyl-2-oxo-5-prop-2-enyl-1-pyridinyl)-4-methylpentanoate;tributyl(prop-2-enyl)stannane
CID 164966663

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate?
The IUPAC name of ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate (CID 175326969) is ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate.
What is the SMILES notation for ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate?
The canonical SMILES for ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate is C=CCc1cn(C(C(=O)OCC)C(C)CC)c(=O)cc1C(F)(F)F.
What is the InChIKey of ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate?
The InChIKey is NKLOXCQOGSFZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-5-8-12-10-21(14(22)9-13(12)17(18,19)20)15(11(4)6-2)16(23)24-7-3/h5,9-11,15H,1,6-8H2,2-4H3.
What are the key properties of ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate?
ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate has a molecular weight of 345.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate is sourced from PubChem (CID 175326969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).