3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid

C15H19FN2O3 — CID 117099680

IUPAC3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(c1)CCC(=O)N2CCF
InChIInChI=1S/C15H19FN2O3/c1-17(8-6-15(20)21)12-3-4-13-11(10-12)2-5-14(19)18(13)9-7-16/h3-4,10H,2,5-9H2,1H3,(H,20,21)
InChIKeyARGKDLDAKNGZFR-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.85
Rot. Bonds6

About 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid

3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid (PubChem CID 117099680) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
PubChem CID117099680
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1ccc2c(c1)CCC(=O)N2CCF
InChIInChI=1S/C15H19FN2O3/c1-17(8-6-15(20)21)12-3-4-13-11(10-12)2-5-14(19)18(13)9-7-16/h3-4,10H,2,5-9H2,1H3,(H,20,21)
InChIKeyARGKDLDAKNGZFR-UHFFFAOYSA-N
XLogP1.85
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid (CID 117099680) is 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid is CN(CCC(=O)O)c1ccc2c(c1)CCC(=O)N2CCF.
What is the InChIKey of 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid?
The InChIKey is ARGKDLDAKNGZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-17(8-6-15(20)21)12-3-4-13-11(10-12)2-5-14(19)18(13)9-7-16/h3-4,10H,2,5-9H2,1H3,(H,20,21).
What are the key properties of 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid?
3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluoroethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]propanoic acid is sourced from PubChem (CID 117099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).