ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate

C13H12F3NO3 — CID 23052675

IUPACethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C13H12F3NO3/c1-2-20-13(19)7-5-17(6-12(7)18)11-4-9(15)8(14)3-10(11)16/h3-4,7H,2,5-6H2,1H3
InChIKeyQTPQHNNRXRNZNU-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.67
Rot. Bonds3

About ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate

ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 23052675) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate
PubChem CID23052675
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C13H12F3NO3/c1-2-20-13(19)7-5-17(6-12(7)18)11-4-9(15)8(14)3-10(11)16/h3-4,7H,2,5-6H2,1H3
InChIKeyQTPQHNNRXRNZNU-UHFFFAOYSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-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 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate (CID 23052675) is ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2cc(F)c(F)cc2F)CC1=O.
What is the InChIKey of ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QTPQHNNRXRNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-13(19)7-5-17(6-12(7)18)11-4-9(15)8(14)3-10(11)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate?
ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-1-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).