ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate

C22H24N2O4 — CID 60565902

IUPACethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)16-6-5-7-17(13-16)23-20(25)19-10-11-24(21(19)26)18-9-8-14(2)15(3)12-18/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,23,25)
InChIKeyWDCWERKMUHUHNR-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.47
Rot. Bonds5

About ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate

ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 60565902) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID60565902
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H24N2O4/c1-4-28-22(27)16-6-5-7-17(13-16)23-20(25)19-10-11-24(21(19)26)18-9-8-14(2)15(3)12-18/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,23,25)
InChIKeyWDCWERKMUHUHNR-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[3-(carbamoylamino)phenyl]-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94477713
4-[[(3R)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 124698156
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
N-(3-fluorophenyl)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 46159323
1-(4-fluoro-3-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 42863497
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
ethyl 3-acetamidobenzoate
CID 700589
(2R)-3-[[(3S)-1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 124690681
(3S)-1-(3-chloro-4-methylphenyl)-N-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330510
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
ethyl 3-[[1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43910213

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 60565902) is ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is WDCWERKMUHUHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-22(27)16-6-5-7-17(13-16)23-20(25)19-10-11-24(21(19)26)18-9-8-14(2)15(3)12-18/h5-9,12-13,19H,4,10-11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate?
ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 380.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(3,4-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 60565902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).