ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C12H12FNO4 — CID 164681499

IUPACethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(F)C1c1ccccc1
InChIInChI=1S/C12H12FNO4/c1-2-17-12(15)10-9(11(13)18-14(10)16)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKeyOUYBBRSRUCDDQX-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.53
Rot. Bonds3

About ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 164681499) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID164681499
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(F)C1c1ccccc1
InChIInChI=1S/C12H12FNO4/c1-2-17-12(15)10-9(11(13)18-14(10)16)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKeyOUYBBRSRUCDDQX-UHFFFAOYSA-N
XLogP1.53
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-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 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 164681499) is ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is CCOC(=O)C1=[N+]([O-])OC(F)C1c1ccccc1.
What is the InChIKey of ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is OUYBBRSRUCDDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-2-17-12(15)10-9(11(13)18-14(10)16)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-oxido-4-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 164681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).