3,5-Diethyl 1,4,5,6,7,8-hexahydro-1-methyl-4,7-dioxopyrrolo(2,3-b)azepine-3,5-dicarboxylate

HCID 338740

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Basic information

CAS: 78994-92-0
Standard SMILES: CCOC(=O)c1cn(C)c2c1C(=O)C(C(=O)OCC)CC(=O)N2
InChIKey: YQDRPRSGGABYTI-UHFFFAOYSA-N
Molecular formula: C15H18N2O6
Average molar mass: 322.31 g/mol
Monoisotopic mass: 322.1164863

Names & identifiers

Preferred name: 3,5-Diethyl 1,4,5,6,7,8-hexahydro-1-methyl-4,7-dioxopyrrolo(2,3-b)azepine-3,5-dicarboxylate
IUPAC: diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate

Names & synonyms

78994-92-05GOQ668BF9Diethyl 1-methyl-4,7-dioxo-1,4,5,6,7,8-hexahydropyrrolo[2,3-b]azepine-3,5-dicarboxylateNSC 362638NSC-362638UNII-5GOQ668BF9Diethyl 1-methyl-4,7-dioxo-1,4,5,6,7,8-hexahydropyrrolo(2,3-b)azepine-3,5-dicarboxylate3,5-Diethyl 1,4,5,6,7,8-hexahydro-1-methyl-4,7-dioxopyrrolo(2,3-b)azepine-3,5-dicarboxylatePYRROLO(2,3-B)AZEPINE-3,5-DICARBOXYLIC ACID, 1,4,5,6,7,8-HEXAHYDRO-1-METHYL-4,7-DIOXO-, DIETHYL ESTERRefChem:198104NSC362638diethyl 1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrrolo[2,3-b]azepine-3,5-dicarboxylate

Show more names

YQDRPRSGGABYTI-UHFFFAOYSA-NDS-0004053,5-Dicarbethoxy-1-methyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-b]azepin-4,7-dioneDiethyl 1-methyl-4,7-dioxo-1,4,5,6,7,8-hexahydropyrrolo[2,3-b]azepine-3,5-dicarboxylate #

Database identifiers

CAS: 78994-92-0
PubChem CID: 338740

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 520

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