1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H22FNO5S — CID 22737034

IUPAC1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccs2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDPJJDSOIXHCICW-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.04
Rot. Bonds6

About 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737034) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID22737034
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccs2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyDPJJDSOIXHCICW-UHFFFAOYSA-N
XLogP4.04
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275435
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
(2S,4S,5R)-2-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432024
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]-4-(trifluoromethylsulfonylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 44432025
Ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 44532898
(2S,4S,5R)-1-(4-chlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275431
(2S,4S,5R)-2-isobutyl-1-(4-nitrobenzoyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275432
(2S,4S,5R)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432015

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 22737034) is 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2cccs2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is DPJJDSOIXHCICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-12(2)10-21(20(27)28)11-15(19(25)26)17(16-4-3-9-29-16)23(21)18(24)13-5-7-14(22)8-6-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 419.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).