benzyl 2,4-dioxopyrrolidine-1-carboxylate

C12H11NO4 — CID 10847223

IUPACbenzyl 2,4-dioxopyrrolidine-1-carboxylate
SMILESO=C1CC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H11NO4/c14-10-6-11(15)13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyPQPKPBMAURELDK-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.12
Rot. Bonds2

About benzyl 2,4-dioxopyrrolidine-1-carboxylate

benzyl 2,4-dioxopyrrolidine-1-carboxylate (PubChem CID 10847223) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is benzyl 2,4-dioxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,4-dioxopyrrolidine-1-carboxylate
PubChem CID10847223
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namebenzyl 2,4-dioxopyrrolidine-1-carboxylate
SMILESO=C1CC(=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C12H11NO4/c14-10-6-11(15)13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyPQPKPBMAURELDK-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl 2,4-dioxopyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2-oxo-1,3-thiazolidine-3-carboxylate
CID 86013885
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (6Z)-10-oxo-2,3,4,5,8,9-hexahydroazecine-1-carboxylate
CID 10517395
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
benzyl 3,5-dioxo-2H-1,4-benzodiazepine-1-carboxylate
CID 11185974
benzyl 2-oxo-4-phenylazetidine-1-carboxylate
CID 11323488
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906

Frequently Asked Questions

What is the IUPAC name of benzyl 2,4-dioxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2,4-dioxopyrrolidine-1-carboxylate (CID 10847223) is benzyl 2,4-dioxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2,4-dioxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2,4-dioxopyrrolidine-1-carboxylate is O=C1CC(=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2,4-dioxopyrrolidine-1-carboxylate?
The InChIKey is PQPKPBMAURELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-10-6-11(15)13(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of benzyl 2,4-dioxopyrrolidine-1-carboxylate?
benzyl 2,4-dioxopyrrolidine-1-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,4-dioxopyrrolidine-1-carboxylate is sourced from PubChem (CID 10847223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).