ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C12H12F3NO3 — CID 11065651

IUPACethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c2c([nH]c1=O)CCC2
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)8-9(12(13,14)15)6-4-3-5-7(6)16-10(8)17/h2-5H2,1H3,(H,16,17)
InChIKeyHQNHTJOJIJTQGT-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.06
Rot. Bonds2

About ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 11065651) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID11065651
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c2c([nH]c1=O)CCC2
InChIInChI=1S/C12H12F3NO3/c1-2-19-11(18)8-9(12(13,14)15)6-4-3-5-7(6)16-10(8)17/h2-5H2,1H3,(H,16,17)
InChIKeyHQNHTJOJIJTQGT-UHFFFAOYSA-N
XLogP2.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-hydroxy-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
CID 70278471
ethyl 3-formyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 10774696
ethyl 2-(propanoylamino)-4,5,6,7-tetrahydro-1H-indole-3-carboxylate
CID 110459309
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 6-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 54738298
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 4-hydroxy-3-iodo-6-methyl-2-(trifluoromethyl)benzoate
CID 134907693
ethyl 3-amino-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]thiopyran-4-carboxylate
CID 171987489
ethyl 3-methyl-5-oxo-1,2-dihydropyrazole-4-carboxylate
CID 11389644
ethyl 4-hydroxy-5-nitro-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 67458134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 11065651) is ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)c2c([nH]c1=O)CCC2.
What is the InChIKey of ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is HQNHTJOJIJTQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-19-11(18)8-9(12(13,14)15)6-4-3-5-7(6)16-10(8)17/h2-5H2,1H3,(H,16,17).
What are the key properties of ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 275.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 11065651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).