ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate

C15H14N2O5 — CID 3574714

IUPACethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1
InChIInChI=1S/C15H14N2O5/c1-3-21-15(20)11-10-12(22-16-11)14(19)17(13(10)18)9-6-4-8(2)5-7-9/h4-7,12,16H,3H2,1-2H3
InChIKeyBATWMXTULJNHHI-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.59
Rot. Bonds3

About ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate

ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (PubChem CID 3574714) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
PubChem CID3574714
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Nameethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1
InChIInChI=1S/C15H14N2O5/c1-3-21-15(20)11-10-12(22-16-11)14(19)17(13(10)18)9-6-4-8(2)5-7-9/h4-7,12,16H,3H2,1-2H3
InChIKeyBATWMXTULJNHHI-UHFFFAOYSA-N
XLogP0.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2020371
diethyl 2,6-dimethyl-4-(4-methylphenyl)-1H-pyrazine-3,5-dicarboxylate
CID 13477423
ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3336843
ethyl 5-methyl-1-(4-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylate
CID 744933
ethyl (5R)-5-(4-fluorophenyl)-4-phenyl-2,5-dihydro-1,2-oxazole-3-carboxylate
CID 123781941
ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4243977
ethyl 4-(furan-2-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 3684395
ethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98068660
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3624242

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate (CID 3574714) is ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1.
What is the InChIKey of ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
The InChIKey is BATWMXTULJNHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-3-21-15(20)11-10-12(22-16-11)14(19)17(13(10)18)9-6-4-8(2)5-7-9/h4-7,12,16H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate?
ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 3574714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).