benzyl (2,5-dioxopyrrolidin-3-yl) carbonate

C12H11NO5 — CID 22140026

IUPACbenzyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)13-10)18-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15)
InChIKeyOOMGRWNPCPICJN-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.75
Rot. Bonds3

About benzyl (2,5-dioxopyrrolidin-3-yl) carbonate

benzyl (2,5-dioxopyrrolidin-3-yl) carbonate (PubChem CID 22140026) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is benzyl (2,5-dioxopyrrolidin-3-yl) carbonate.

Molecular Properties

Compound Namebenzyl (2,5-dioxopyrrolidin-3-yl) carbonate
PubChem CID22140026
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namebenzyl (2,5-dioxopyrrolidin-3-yl) carbonate
SMILESO=C1CC(OC(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C12H11NO5/c14-10-6-9(11(15)13-10)18-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15)
InChIKeyOOMGRWNPCPICJN-UHFFFAOYSA-N
XLogP0.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.75
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 benzyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The IUPAC name of benzyl (2,5-dioxopyrrolidin-3-yl) carbonate (CID 22140026) is benzyl (2,5-dioxopyrrolidin-3-yl) carbonate.
What is the SMILES notation for benzyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The canonical SMILES for benzyl (2,5-dioxopyrrolidin-3-yl) carbonate is O=C1CC(OC(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of benzyl (2,5-dioxopyrrolidin-3-yl) carbonate?
The InChIKey is OOMGRWNPCPICJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10-6-9(11(15)13-10)18-12(16)17-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14,15).
What are the key properties of benzyl (2,5-dioxopyrrolidin-3-yl) carbonate?
benzyl (2,5-dioxopyrrolidin-3-yl) carbonate has a molecular weight of 249.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2,5-dioxopyrrolidin-3-yl) carbonate is sourced from PubChem (CID 22140026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).