6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid

C13H15FN2O4 — CID 60940783

IUPAC6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
SMILESNC(=O)c1ccc(F)c(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C13H15FN2O4/c14-9-6-5-8(13(15)20)7-10(9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyBJCYXCAZGLSGHM-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.51
Rot. Bonds7

About 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid

6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid (PubChem CID 60940783) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
PubChem CID60940783
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
SMILESNC(=O)c1ccc(F)c(NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C13H15FN2O4/c14-9-6-5-8(13(15)20)7-10(9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H2,15,20)(H,16,17)(H,18,19)
InChIKeyBJCYXCAZGLSGHM-UHFFFAOYSA-N
XLogP1.51
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(5-chloropentanoylamino)-4-fluorobenzamide
CID 43698667
3-[(2-aminoacetyl)amino]-4-fluorobenzamide
CID 43706066
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811
3-(5-bromopentanoylamino)-4-fluorobenzoic acid
CID 107908999
5-(5-carbamoyl-2,4-difluoroanilino)-5-oxopentanoic acid
CID 60942030
3-(4-chlorobutanoylamino)-4-fluorobenzoic acid
CID 63307746
3-[(2-ethoxyacetyl)amino]-4-fluorobenzamide
CID 60785607
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
4-(4-carbamoyl-2-fluoroanilino)butanoic acid
CID 43656925
5-(2-fluoro-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 60708181
3-[[2-(cyclopropylamino)acetyl]amino]-4-fluorobenzamide
CID 60841451

Frequently Asked Questions

What is the IUPAC name of 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid?
The IUPAC name of 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid (CID 60940783) is 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid?
The canonical SMILES for 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid is NC(=O)c1ccc(F)c(NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid?
The InChIKey is BJCYXCAZGLSGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-9-6-5-8(13(15)20)7-10(9)16-11(17)3-1-2-4-12(18)19/h5-7H,1-4H2,(H2,15,20)(H,16,17)(H,18,19).
What are the key properties of 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid?
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid has a molecular weight of 282.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid is sourced from PubChem (CID 60940783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).