benzyl 2,5-dioxopyrrolidine-1-carboxylate

C12H11NO4 — CID 3826287

IUPACbenzyl 2,5-dioxopyrrolidine-1-carboxylate
SMILESO=C1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H11NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUTZLYIFQYGQUPA-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.47
Rot. Bonds2

About benzyl 2,5-dioxopyrrolidine-1-carboxylate

benzyl 2,5-dioxopyrrolidine-1-carboxylate (PubChem CID 3826287) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is benzyl 2,5-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,5-dioxopyrrolidine-1-carboxylate
PubChem CID3826287
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namebenzyl 2,5-dioxopyrrolidine-1-carboxylate
SMILESO=C1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C12H11NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyUTZLYIFQYGQUPA-UHFFFAOYSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dioxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2,5-dioxopyrrolidine-1-carboxylate (CID 3826287) is benzyl 2,5-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2,5-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2,5-dioxopyrrolidine-1-carboxylate is O=C1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dioxopyrrolidine-1-carboxylate?
The InChIKey is UTZLYIFQYGQUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10-6-7-11(15)13(10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of benzyl 2,5-dioxopyrrolidine-1-carboxylate?
benzyl 2,5-dioxopyrrolidine-1-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 3826287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).