4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione

C14H13N3O4 — CID 66085871

IUPAC4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)C2CC(c3ccccc3)=NO2)CC(=O)N1
InChIInChI=1S/C14H13N3O4/c18-12-7-17(8-13(19)15-12)14(20)11-6-10(16-21-11)9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,15,18,19)
InChIKeyBSNRKTCZOWIAQJ-UHFFFAOYSA-N
MW287.27 g/mol
LogP-0.34
Rot. Bonds2

About 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione

4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione (PubChem CID 66085871) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione
PubChem CID66085871
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione
SMILESO=C1CN(C(=O)C2CC(c3ccccc3)=NO2)CC(=O)N1
InChIInChI=1S/C14H13N3O4/c18-12-7-17(8-13(19)15-12)14(20)11-6-10(16-21-11)9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,15,18,19)
InChIKeyBSNRKTCZOWIAQJ-UHFFFAOYSA-N
XLogP-0.34
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione?
The IUPAC name of 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione (CID 66085871) is 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione is O=C1CN(C(=O)C2CC(c3ccccc3)=NO2)CC(=O)N1.
What is the InChIKey of 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione?
The InChIKey is BSNRKTCZOWIAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-12-7-17(8-13(19)15-12)14(20)11-6-10(16-21-11)9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,15,18,19).
What are the key properties of 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione?
4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione has a molecular weight of 287.27 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66085871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).