[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate

C18H16Cl2N2O4 — CID 27269739

IUPAC[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(7-14(13)20)18(25)26-10-16(23)12-8-15(21-9-12)17(24)22-5-1-2-6-22/h3-4,7-9,21H,1-2,5-6,10H2
InChIKeyWUEJCCDLKFESDL-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.60
Rot. Bonds5

About [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate (PubChem CID 27269739) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate
PubChem CID27269739
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Name[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(7-14(13)20)18(25)26-10-16(23)12-8-15(21-9-12)17(24)22-5-1-2-6-22/h3-4,7-9,21H,1-2,5-6,10H2
InChIKeyWUEJCCDLKFESDL-UHFFFAOYSA-N
XLogP3.60
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4-carbamoylbenzoate
CID 31805396
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3-hydroxybenzoate
CID 40755615
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-chloropyridine-3-carboxylate
CID 27014703
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-chlorophenoxy)acetate
CID 27237169
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-bromobenzoate
CID 40755229
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 9381176
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
CID 167961036
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 17397369
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-bromo-2-hydroxybenzoate
CID 27213584
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-(2-fluorophenyl)acetate
CID 27277776
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 27266093

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate (CID 27269739) is [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate?
The InChIKey is WUEJCCDLKFESDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c19-13-4-3-11(7-14(13)20)18(25)26-10-16(23)12-8-15(21-9-12)17(24)22-5-1-2-6-22/h3-4,7-9,21H,1-2,5-6,10H2.
What are the key properties of [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate?
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate has a molecular weight of 395.24 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 27269739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).