1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid

C23H22Cl2FNO5 — CID 10184440

IUPAC1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccc(F)c2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2FNO5/c1-12(2)10-23(22(31)32)11-16(21(29)30)19(13-4-3-5-15(26)8-13)27(23)20(28)14-6-7-17(24)18(25)9-14/h3-9,12,16,19H,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUTSOBWGIJMWNDB-UHFFFAOYSA-N
MW482.34 g/mol
LogP5.29
Rot. Bonds6

About 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid

1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10184440) has the molecular formula C23H22Cl2FNO5 and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
PubChem CID10184440
Molecular FormulaC23H22Cl2FNO5
Molecular Weight482.34 g/mol
Exact Mass481.09
IUPAC Name1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccc(F)c2)N1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2FNO5/c1-12(2)10-23(22(31)32)11-16(21(29)30)19(13-4-3-5-15(26)8-13)27(23)20(28)14-6-7-17(24)18(25)9-14/h3-9,12,16,19H,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyUTSOBWGIJMWNDB-UHFFFAOYSA-N
XLogP5.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.34
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2S,4S,5R)-2-Isobutyl-5-p-tolyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275425
(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275435
(2S,4S,5R)-2-(3-Methyl-butyl)-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390013
(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275418
(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275417
(2S,4S,5R)-2-Methyl-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390034
(2S,4S)-1-(3,4-Dichloro-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390117
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182122
4-O-ethyl 2-O-methyl (2R,3S,4S,5S)-1-benzoyl-5-(4-chlorophenyl)-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 139182124
5-[2-Chloro-5-(trifluoromethyl)phenyl]-4-methoxycarbonyl-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 10120985
5-[2-Chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 10166677

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid (CID 10184440) is 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccc(F)c2)N1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is UTSOBWGIJMWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FNO5/c1-12(2)10-23(22(31)32)11-16(21(29)30)19(13-4-3-5-15(26)8-13)27(23)20(28)14-6-7-17(24)18(25)9-14/h3-9,12,16,19H,10-11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid?
1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 482.34 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-5-(3-fluorophenyl)-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10184440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).