ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate

C14H16N2O4 — CID 12802325

IUPACethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)CC(Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)16-12(17)8-11(13(16)18)15-10-6-4-9(2)5-7-10/h4-7,11,15H,3,8H2,1-2H3
InChIKeyHCUWCRFXCLLXIQ-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.69
Rot. Bonds3

About ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate

ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate (PubChem CID 12802325) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
PubChem CID12802325
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(=O)CC(Nc2ccc(C)cc2)C1=O
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)16-12(17)8-11(13(16)18)15-10-6-4-9(2)5-7-10/h4-7,11,15H,3,8H2,1-2H3
InChIKeyHCUWCRFXCLLXIQ-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate (CID 12802325) is ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate is CCOC(=O)N1C(=O)CC(Nc2ccc(C)cc2)C1=O.
What is the InChIKey of ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is HCUWCRFXCLLXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(19)16-12(17)8-11(13(16)18)15-10-6-4-9(2)5-7-10/h4-7,11,15H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate?
ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylanilino)-2,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 12802325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).