[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate

C13H13ClN2O4 — CID 2630465

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCC2=O)ccc1Cl
InChIInChI=1S/C13H13ClN2O4/c14-9-4-3-8(6-10(9)15)13(19)20-7-12(18)16-5-1-2-11(16)17/h3-4,6H,1-2,5,7,15H2
InChIKeyJDAULRITYMEBBM-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.23
Rot. Bonds3

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate (PubChem CID 2630465) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
PubChem CID2630465
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCC2=O)ccc1Cl
InChIInChI=1S/C13H13ClN2O4/c14-9-4-3-8(6-10(9)15)13(19)20-7-12(18)16-5-1-2-11(16)17/h3-4,6H,1-2,5,7,15H2
InChIKeyJDAULRITYMEBBM-UHFFFAOYSA-N
XLogP1.23
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-aminobenzoate
CID 7890817
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510585
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-chloro-3-(2-oxopyrrolidin-1-yl)benzoate
CID 8972771
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 2633537
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-acetamidobenzoate
CID 4885358
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-cyanobenzoate
CID 2628809
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 2394384
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988475
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 42969112

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate (CID 2630465) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)N2CCCC2=O)ccc1Cl.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
The InChIKey is JDAULRITYMEBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-9-4-3-8(6-10(9)15)13(19)20-7-12(18)16-5-1-2-11(16)17/h3-4,6H,1-2,5,7,15H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate has a molecular weight of 296.71 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 2630465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).