ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C14H13F4NO3 — CID 121433091

IUPACethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F4NO3/c1-2-22-12(21)13(8-5-3-4-6-9(8)15)10(14(16,17)18)7-11(20)19-13/h3-6,10H,2,7H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyCGJJPVRKQZSVEA-ZWNOBZJWSA-N
MW319.25 g/mol
LogP2.28
Rot. Bonds3

About ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 121433091) has the molecular formula C14H13F4NO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID121433091
Molecular FormulaC14H13F4NO3
Molecular Weight319.25 g/mol
Exact Mass319.08
IUPAC Nameethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F4NO3/c1-2-22-12(21)13(8-5-3-4-6-9(8)15)10(14(16,17)18)7-11(20)19-13/h3-6,10H,2,7H2,1H3,(H,19,20)/t10-,13-/m1/s1
InChIKeyCGJJPVRKQZSVEA-ZWNOBZJWSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 121433091) is ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@]1(c2ccccc2F)NC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is CGJJPVRKQZSVEA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H13F4NO3/c1-2-22-12(21)13(8-5-3-4-6-9(8)15)10(14(16,17)18)7-11(20)19-13/h3-6,10H,2,7H2,1H3,(H,19,20)/t10-,13-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 319.25 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 121433091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).