ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate

C11H16N2O4 — CID 12802290

IUPACethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate
SMILESCCCCNC1=CC(=O)N(C(=O)OCC)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-6-12-8-7-9(14)13(10(8)15)11(16)17-4-2/h7,12H,3-6H2,1-2H3
InChIKeyPFPVVCZPPJNGMK-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.79
Rot. Bonds5

About ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate

ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate (PubChem CID 12802290) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate
PubChem CID12802290
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate
SMILESCCCCNC1=CC(=O)N(C(=O)OCC)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-5-6-12-8-7-9(14)13(10(8)15)11(16)17-4-2/h7,12H,3-6H2,1-2H3
InChIKeyPFPVVCZPPJNGMK-UHFFFAOYSA-N
XLogP0.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate?
The IUPAC name of ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate (CID 12802290) is ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate.
What is the SMILES notation for ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate?
The canonical SMILES for ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate is CCCCNC1=CC(=O)N(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate?
The InChIKey is PFPVVCZPPJNGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-5-6-12-8-7-9(14)13(10(8)15)11(16)17-4-2/h7,12H,3-6H2,1-2H3.
What are the key properties of ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate?
ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(butylamino)-2,5-dioxopyrrole-1-carboxylate is sourced from PubChem (CID 12802290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).