ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate

C15H16N2O5 — CID 1345472

IUPACethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-2-22-15(21)10-3-5-11(6-4-10)16-12(18)9-17-13(19)7-8-14(17)20/h3-6H,2,7-9H2,1H3,(H,16,18)
InChIKeyHKMBPEGQGZEIOO-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.95
Rot. Bonds5

About ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate (PubChem CID 1345472) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
PubChem CID1345472
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Nameethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H16N2O5/c1-2-22-15(21)10-3-5-11(6-4-10)16-12(18)9-17-13(19)7-8-14(17)20/h3-6H,2,7-9H2,1H3,(H,16,18)
InChIKeyHKMBPEGQGZEIOO-UHFFFAOYSA-N
XLogP0.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.95
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 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate (CID 1345472) is ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The InChIKey is HKMBPEGQGZEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-22-15(21)10-3-5-11(6-4-10)16-12(18)9-17-13(19)7-8-14(17)20/h3-6H,2,7-9H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate has a molecular weight of 304.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1345472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).