3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid

C21H21FN2O4 — CID 120535485

IUPAC3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCN1C(=O)CC(C(=O)NCCc2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-24-18(25)12-17(19(24)14-5-7-16(22)8-6-14)20(26)23-10-9-13-3-2-4-15(11-13)21(27)28/h2-8,11,17,19H,9-10,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyWOYDSTGVWQJBNE-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid

3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 120535485) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID120535485
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid
SMILESCN1C(=O)CC(C(=O)NCCc2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O4/c1-24-18(25)12-17(19(24)14-5-7-16(22)8-6-14)20(26)23-10-9-13-3-2-4-15(11-13)21(27)28/h2-8,11,17,19H,9-10,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyWOYDSTGVWQJBNE-UHFFFAOYSA-N
XLogP2.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic 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

(2R,3R)-2-(4-fluorophenyl)-1-methyl-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 95740374
2-(4-fluorophenyl)-1-methyl-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 71689623
(2S,3S)-N-butyl-2-(3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740531
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
5-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]-2-methylbenzoic acid
CID 120528918
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 100856248
N-[2-(4-aminophenyl)ethyl]-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 119548591
(2S,3S)-1-methyl-5-oxo-2-phenyl-N-(2-pyrrol-1-ylethyl)pyrrolidine-3-carboxamide
CID 125431962
4-[[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119165542
(2R,3S)-2-(4-fluorophenyl)-1-methyl-6-oxo-N-propylpiperidine-3-carboxamide
CID 97457717
(2R,3R)-N-(3-cyanophenyl)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95740503
3-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79750692

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid (CID 120535485) is 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid is CN1C(=O)CC(C(=O)NCCc2cccc(C(=O)O)c2)C1c1ccc(F)cc1.
What is the InChIKey of 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WOYDSTGVWQJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-24-18(25)12-17(19(24)14-5-7-16(22)8-6-14)20(26)23-10-9-13-3-2-4-15(11-13)21(27)28/h2-8,11,17,19H,9-10,12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid?
3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 120535485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).