(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid

C20H15FN2O3 — CID 170297085

IUPAC(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2cccc(-c3cnc4c(F)cccc4c3)c2)C1=O
InChIInChI=1S/C20H15FN2O3/c21-17-6-2-4-13-9-14(11-22-18(13)17)12-3-1-5-15(10-12)23-8-7-16(19(23)24)20(25)26/h1-6,9-11,16H,7-8H2,(H,25,26)/t16-/m0/s1
InChIKeyKAVJNFYRZBYHJH-INIZCTEOSA-N
MW350.35 g/mol
LogP3.48
Rot. Bonds3

About (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid

(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 170297085) has the molecular formula C20H15FN2O3 and a molecular weight of 350.35 g/mol. Its IUPAC name is (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid
PubChem CID170297085
Molecular FormulaC20H15FN2O3
Molecular Weight350.35 g/mol
Exact Mass350.11
IUPAC Name(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(c2cccc(-c3cnc4c(F)cccc4c3)c2)C1=O
InChIInChI=1S/C20H15FN2O3/c21-17-6-2-4-13-9-14(11-22-18(13)17)12-3-1-5-15(10-12)23-8-7-16(19(23)24)20(25)26/h1-6,9-11,16H,7-8H2,(H,25,26)/t16-/m0/s1
InChIKeyKAVJNFYRZBYHJH-INIZCTEOSA-N
XLogP3.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-{Butyl-4-[2-(4-quinolinyl)vinyl]anilino}propanoic acid
CID 6052941
4-(3-fluoro-N-(6-phenylquinolin-4-yl)anilino)butanoic acid
CID 178302238
4-Oxo-4-(5-phenyl-3-quinolin-3-yl-3,4-dihydropyrazol-2-yl)butanoic acid
CID 178304852
4-(3-fluoro-N-[7-(trifluoromethyl)quinolin-4-yl]anilino)butanoic acid
CID 178312411
4-(3-fluoro-N-quinolin-4-ylanilino)butanoic acid
CID 178317229
4-(3-fluoro-N-(6-fluoroquinolin-4-yl)anilino)butanoic acid
CID 178317335
2,4-Dioxo-4-[3-phenylpropyl(6-quinolyl)amino]butanoic acid
CID 504915
3-{(2-Carboxyethyl)-4-[2-(4-quinolinyl)vinyl]anilino}propanoic acid
CID 53315563
3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
CID 53315567
(3R,4S)-4-pyridin-3-yl-1-(quinolin-5-ylmethyl)pyrrolidine-3-carboxylic acid
CID 164636164
(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 20680570
(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 20680572

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid (CID 170297085) is (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(c2cccc(-c3cnc4c(F)cccc4c3)c2)C1=O.
What is the InChIKey of (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is KAVJNFYRZBYHJH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15FN2O3/c21-17-6-2-4-13-9-14(11-22-18(13)17)12-3-1-5-15(10-12)23-8-7-16(19(23)24)20(25)26/h1-6,9-11,16H,7-8H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(8-fluoroquinolin-3-yl)phenyl]-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170297085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).