diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate

C17H22N2O5 — CID 71396384

IUPACdiethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
SMILESCCOC(=O)C(Nc1cccc(N2CCCC2=O)c1)C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-3-23-16(21)15(17(22)24-4-2)18-12-7-5-8-13(11-12)19-10-6-9-14(19)20/h5,7-8,11,15,18H,3-4,6,9-10H2,1-2H3
InChIKeyIWACPZIFXWEZMF-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.72
Rot. Bonds7

About diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate

diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate (PubChem CID 71396384) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
PubChem CID71396384
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namediethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate
SMILESCCOC(=O)C(Nc1cccc(N2CCCC2=O)c1)C(=O)OCC
InChIInChI=1S/C17H22N2O5/c1-3-23-16(21)15(17(22)24-4-2)18-12-7-5-8-13(11-12)19-10-6-9-14(19)20/h5,7-8,11,15,18H,3-4,6,9-10H2,1-2H3
InChIKeyIWACPZIFXWEZMF-UHFFFAOYSA-N
XLogP1.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 124626736
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 7686856
1-[3-(butylamino)phenyl]pyrrolidin-2-one
CID 28680112
2-amino-3-methoxy-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 81088851
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879
N-(4-methylphenyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679439
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
N'-(2-ethoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679480
N-[(4-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248710
2-amino-N-[3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 119290000
N'-[3-(2-oxopiperidin-1-yl)phenyl]-N-propyloxamide
CID 30679921
1-[3-(dicyclopropylmethylamino)phenyl]pyrrolidin-2-one
CID 43362855

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate?
The IUPAC name of diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate (CID 71396384) is diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate.
What is the SMILES notation for diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate?
The canonical SMILES for diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate is CCOC(=O)C(Nc1cccc(N2CCCC2=O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate?
The InChIKey is IWACPZIFXWEZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-23-16(21)15(17(22)24-4-2)18-12-7-5-8-13(11-12)19-10-6-9-14(19)20/h5,7-8,11,15,18H,3-4,6,9-10H2,1-2H3.
What are the key properties of diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate?
diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate has a molecular weight of 334.37 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(2-oxopyrrolidin-1-yl)anilino]propanedioate is sourced from PubChem (CID 71396384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).