1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate

C17H19NO5 — CID 139381248

IUPAC1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=CN(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)15-12(2)18(10-9-14(15)19)17(21)23-11-13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3
InChIKeyPNMDEDPLDKUWOY-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.29
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate (PubChem CID 139381248) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
PubChem CID139381248
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C=CN(C(=O)OCc2ccccc2)C1C
InChIInChI=1S/C17H19NO5/c1-3-22-16(20)15-12(2)18(10-9-14(15)19)17(21)23-11-13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3
InChIKeyPNMDEDPLDKUWOY-UHFFFAOYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl (2R,3R)-3-acetyloxy-4-oxo-2-propyl-2,3-dihydropyridine-1-carboxylate
CID 15406347
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate
CID 138109868
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333985
benzyl (2R)-2-benzyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 86333984
benzyl 3-(1-ethoxycarbonylcyclopropyl)-4-methylpyrrolidine-1-carboxylate
CID 21260993
benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102189316

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate (CID 139381248) is 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate is CCOC(=O)C1C(=O)C=CN(C(=O)OCc2ccccc2)C1C.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate?
The InChIKey is PNMDEDPLDKUWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-16(20)15-12(2)18(10-9-14(15)19)17(21)23-11-13-7-5-4-6-8-13/h4-10,12,15H,3,11H2,1-2H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 2-methyl-4-oxo-2,3-dihydropyridine-1,3-dicarboxylate is sourced from PubChem (CID 139381248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).