1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

C11H14F3NO5 — CID 168690214

IUPAC1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CC(N1CC(C(=O)O)CC1=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO5/c1-2-20-9(17)4-7(11(12,13)14)15-5-6(10(18)19)3-8(15)16/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyIPOLLCUWYKQPJQ-UHFFFAOYSA-N
MW297.23 g/mol
LogP0.80
Rot. Bonds5

About 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690214) has the molecular formula C11H14F3NO5 and a molecular weight of 297.23 g/mol. Its IUPAC name is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690214
Molecular FormulaC11H14F3NO5
Molecular Weight297.23 g/mol
Exact Mass297.08
IUPAC Name1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCCOC(=O)CC(N1CC(C(=O)O)CC1=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO5/c1-2-20-9(17)4-7(11(12,13)14)15-5-6(10(18)19)3-8(15)16/h6-7H,2-5H2,1H3,(H,18,19)
InChIKeyIPOLLCUWYKQPJQ-UHFFFAOYSA-N
XLogP0.80
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690214) is 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid is CCOC(=O)CC(N1CC(C(=O)O)CC1=O)C(F)(F)F.
What is the InChIKey of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IPOLLCUWYKQPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5/c1-2-20-9(17)4-7(11(12,13)14)15-5-6(10(18)19)3-8(15)16/h6-7H,2-5H2,1H3,(H,18,19).
What are the key properties of 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 297.23 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).