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

C33H42F6N2O7 — CID 160857460

IUPACethyl (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
SMILESC=CCc1cn(C(C(=O)OCC)[C@H](C)CC)c(=O)cc1C(F)(F)F.CCOC(=O)C([C@H](C)CC)n1cc(CC=O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C17H22F3NO3.C16H20F3NO4/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;1-4-10(3)14(15(23)24-5-2)20-9-11(6-7-21)12(8-13(20)22)16(17,18)19/h5,9-11,15H,1,6-8H2,2-4H3;7-10,14H,4-6H2,1-3H3/t11-,15?;10-,14?/m11/s1
InChIKeySKAVEPICYCAGKY-MCYINBGWSA-N
MW692.69 g/mol
LogP6.50
Rot. Bonds14

About 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

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 (PubChem CID 160857460) has the molecular formula C33H42F6N2O7 and a molecular weight of 692.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID160857460
Molecular FormulaC33H42F6N2O7
Molecular Weight692.69 g/mol
Exact Mass692.29
IUPAC Nameethyl (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
SMILESC=CCc1cn(C(C(=O)OCC)[C@H](C)CC)c(=O)cc1C(F)(F)F.CCOC(=O)C([C@H](C)CC)n1cc(CC=O)c(C(F)(F)F)cc1=O
InChIInChI=1S/C17H22F3NO3.C16H20F3NO4/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;1-4-10(3)14(15(23)24-5-2)20-9-11(6-7-21)12(8-13(20)22)16(17,18)19/h5,9-11,15H,1,6-8H2,2-4H3;7-10,14H,4-6H2,1-3H3/t11-,15?;10-,14?/m11/s1
InChIKeySKAVEPICYCAGKY-MCYINBGWSA-N
XLogP6.50
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-methyl-2-[2-oxo-5-prop-2-enyl-4-(trifluoromethyl)-1-pyridinyl]pentanoate
CID 175326969
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 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2-[3,4-bis(trifluoromethyl)anilino]propanoate
CID 86652692
2-[4-methyl-1-(6-methyl-2-oxoheptan-3-yl)-6-oxo-3-pyridinyl]acetaldehyde
CID 156728777
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
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 3-(2-oxoethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134461725

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCc1cn(C(C(=O)OCC)[C@H](C)CC)c(=O)cc1C(F)(F)F.CCOC(=O)C([C@H](C)CC)n1cc(CC=O)c(C(F)(F)F)cc1=O.
What is the InChIKey of 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?
The InChIKey is SKAVEPICYCAGKY-MCYINBGWSA-N. The full InChI is InChI=1S/C17H22F3NO3.C16H20F3NO4/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;1-4-10(3)14(15(23)24-5-2)20-9-11(6-7-21)12(8-13(20)22)16(17,18)19/h5,9-11,15H,1,6-8H2,2-4H3;7-10,14H,4-6H2,1-3H3/t11-,15?;10-,14?/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 692.69 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160857460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).