1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

C21H21F2NO5S — CID 22737102

IUPAC1-(3,4-difluorobenzoyl)-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)c(F)c1
InChIInChI=1S/C21H21F2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUDWUQXDURMXUSK-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.18
Rot. Bonds6

About 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid

1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 22737102) has the molecular formula C21H21F2NO5S and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid
PubChem CID22737102
Molecular FormulaC21H21F2NO5S
Molecular Weight437.46 g/mol
Exact Mass437.11
IUPAC Name1-(3,4-difluorobenzoyl)-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)c(F)c1
InChIInChI=1S/C21H21F2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyUDWUQXDURMXUSK-UHFFFAOYSA-N
XLogP4.18
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid (CID 22737102) is 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 1-(3,4-difluorobenzoyl)-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)c(F)c1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is UDWUQXDURMXUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5S/c1-11(2)9-21(20(28)29)10-13(19(26)27)17(16-4-3-7-30-16)24(21)18(25)12-5-6-14(22)15(23)8-12/h3-8,11,13,17H,9-10H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid?
1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorobenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 22737102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).