3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid

C11H9F2NO4 — CID 15550632

IUPAC3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid
SMILESO=C(O)N1C(=O)COCC1c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO4/c12-7-2-1-6(3-8(7)13)9-4-18-5-10(15)14(9)11(16)17/h1-3,9H,4-5H2,(H,16,17)
InChIKeyHAMHCNJESBGEGK-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.54
Rot. Bonds1

About 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid

3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid (PubChem CID 15550632) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid
PubChem CID15550632
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid
SMILESO=C(O)N1C(=O)COCC1c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO4/c12-7-2-1-6(3-8(7)13)9-4-18-5-10(15)14(9)11(16)17/h1-3,9H,4-5H2,(H,16,17)
InChIKeyHAMHCNJESBGEGK-UHFFFAOYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid 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 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid (CID 15550632) is 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid is O=C(O)N1C(=O)COCC1c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid?
The InChIKey is HAMHCNJESBGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-7-2-1-6(3-8(7)13)9-4-18-5-10(15)14(9)11(16)17/h1-3,9H,4-5H2,(H,16,17).
What are the key properties of 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid?
3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid has a molecular weight of 257.19 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-oxomorpholine-4-carboxylic acid is sourced from PubChem (CID 15550632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).