tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate

C15H21NO5 — CID 87705387

IUPACtert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate
SMILESCCOC1=C(C)CC(C=C=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H21NO5/c1-6-20-12-10(2)9-11(7-8-17)16(13(12)18)14(19)21-15(3,4)5/h7,11H,6,9H2,1-5H3
InChIKeyRUWRSPURDSBMLM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate

tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 87705387) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate
PubChem CID87705387
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nametert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate
SMILESCCOC1=C(C)CC(C=C=O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H21NO5/c1-6-20-12-10(2)9-11(7-8-17)16(13(12)18)14(19)21-15(3,4)5/h7,11H,6,9H2,1-5H3
InChIKeyRUWRSPURDSBMLM-UHFFFAOYSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-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

tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 165445305
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 2-O-ethyl (2S,4Z)-5-oxo-4-(4-phenylbutylidene)pyrrolidine-1,2-dicarboxylate
CID 10452806
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 102051304
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
CID 159383145
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-(oxomethylidene)pyrrolidine-1-carboxylate
CID 142417450
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
ditert-butyl (2S,4E)-4-(methoxymethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11067390
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
2-O-tert-butyl 1-O-ethyl (1S,3aS,6aS)-4-methylidene-3-oxo-3a,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-1,2-dicarboxylate
CID 10566836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate (CID 87705387) is tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate is CCOC1=C(C)CC(C=C=O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is RUWRSPURDSBMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-6-20-12-10(2)9-11(7-8-17)16(13(12)18)14(19)21-15(3,4)5/h7,11H,6,9H2,1-5H3.
What are the key properties of tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate?
tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethoxy-4-methyl-6-oxo-2-(2-oxoethenyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 87705387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).