4-(4-carbamoyl-2-fluoroanilino)butanoic acid

C11H13FN2O3 — CID 43656925

IUPAC4-(4-carbamoyl-2-fluoroanilino)butanoic acid
SMILESNC(=O)c1ccc(NCCCC(=O)O)c(F)c1
InChIInChI=1S/C11H13FN2O3/c12-8-6-7(11(13)17)3-4-9(8)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16)
InChIKeyUMNVPROZMSUBSY-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.20
Rot. Bonds6

About 4-(4-carbamoyl-2-fluoroanilino)butanoic acid

4-(4-carbamoyl-2-fluoroanilino)butanoic acid (PubChem CID 43656925) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-(4-carbamoyl-2-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-2-fluoroanilino)butanoic acid
PubChem CID43656925
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name4-(4-carbamoyl-2-fluoroanilino)butanoic acid
SMILESNC(=O)c1ccc(NCCCC(=O)O)c(F)c1
InChIInChI=1S/C11H13FN2O3/c12-8-6-7(11(13)17)3-4-9(8)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16)
InChIKeyUMNVPROZMSUBSY-UHFFFAOYSA-N
XLogP1.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(ethylamino)propylamino]-3-fluorobenzamide
CID 54906629
6-(2-bromo-4-carbamoylanilino)hexanoic acid
CID 82796914
3-(4-carbamimidoyl-2-fluoroanilino)propanoic acid;hydrochloride
CID 82253267
4-[2-(cyclopropylamino)ethylamino]-3-fluorobenzamide
CID 55101083
4-[(3-amino-3-phenylpropyl)amino]-3-fluorobenzamide
CID 80505506
6-(5-carbamoyl-2-fluoroanilino)-6-oxohexanoic acid
CID 60940783
4-[2-(cyclohexen-1-yl)ethylamino]-3-fluorobenzamide
CID 126811874
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403
3-fluoro-4-(4-methoxybutylamino)benzoic acid
CID 62710161
4-[[1-(aminomethyl)cyclopropyl]methylamino]-3-fluorobenzamide
CID 112748882
3-fluoro-4-(2-pyrrolidin-3-ylethylamino)benzamide
CID 63623074

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-2-fluoroanilino)butanoic acid?
The IUPAC name of 4-(4-carbamoyl-2-fluoroanilino)butanoic acid (CID 43656925) is 4-(4-carbamoyl-2-fluoroanilino)butanoic acid.
What is the SMILES notation for 4-(4-carbamoyl-2-fluoroanilino)butanoic acid?
The canonical SMILES for 4-(4-carbamoyl-2-fluoroanilino)butanoic acid is NC(=O)c1ccc(NCCCC(=O)O)c(F)c1.
What is the InChIKey of 4-(4-carbamoyl-2-fluoroanilino)butanoic acid?
The InChIKey is UMNVPROZMSUBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-8-6-7(11(13)17)3-4-9(8)14-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H2,13,17)(H,15,16).
What are the key properties of 4-(4-carbamoyl-2-fluoroanilino)butanoic acid?
4-(4-carbamoyl-2-fluoroanilino)butanoic acid has a molecular weight of 240.23 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-2-fluoroanilino)butanoic acid is sourced from PubChem (CID 43656925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).