ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate

C8H10F3NO3 — CID 56840521

IUPACethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1
InChIInChI=1S/C8H10F3NO3/c1-2-15-6(14)7(8(9,10)11)4-3-5(13)12-7/h2-4H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKTKGLLXUUWKOOT-ZETCQYMHSA-N
MW225.17 g/mol
LogP0.76
Rot. Bonds2

About ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 56840521) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID56840521
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Nameethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1
InChIInChI=1S/C8H10F3NO3/c1-2-15-6(14)7(8(9,10)11)4-3-5(13)12-7/h2-4H2,1H3,(H,12,13)/t7-/m0/s1
InChIKeyKTKGLLXUUWKOOT-ZETCQYMHSA-N
XLogP0.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
ethyl 2-ethyl-5-oxopyrrolidine-2-carboxylate
CID 58405373
ethyl (2S)-6-methyl-4-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-2-carboxylate
CID 162539850
ethyl 2-but-3-enyl-5-oxopyrrolidine-2-carboxylate
CID 154676193
ethyl 2-(trifluoromethyl)oxetane-2-carboxylate
CID 90345789
ethyl (2S)-2-butanoyl-7-oxoazepane-2-carboxylate
CID 102070664
ethyl (2R)-2-butanoyl-7-oxoazepane-2-carboxylate
CID 102070667
methyl 2-[5-oxo-2-(trifluoromethyl)pyrrolidin-2-yl]propanoate
CID 19935794
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
5-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 15672703
ethyl 5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124321
ethyl (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165490704

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 56840521) is ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C(F)(F)F)CCC(=O)N1.
What is the InChIKey of ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is KTKGLLXUUWKOOT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-2-15-6(14)7(8(9,10)11)4-3-5(13)12-7/h2-4H2,1H3,(H,12,13)/t7-/m0/s1.
What are the key properties of ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 225.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 56840521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).