3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1h-pyrrole-2-carboxylic acid

HCID 236295

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Basic information

CAS: 6333-20-6
Standard SMILES: CCOC(=O)c1c(C(=O)O)[nH]c(C(=O)OC)c1CCC(=O)OC
InChIKey: CAEHABBBDAAEKJ-UHFFFAOYSA-N
Molecular formula: C14H17NO8
Average molar mass: 327.29 g/mol
Monoisotopic mass: 327.0954165

Names & identifiers

Preferred name: 3-(Ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1h-pyrrole-2-carboxylic acid
IUPAC: 3-ethoxycarbonyl-5-methoxycarbonyl-4-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylic acid

Names & synonyms

6333-20-63-(Ethoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid3-(ethoxycarbonyl)-5-(methoxycarbonyl)-4-(3-methoxy-3-oxopropyl)-1h-pyrrole-2-carboxylic acidNSC38678DTXSID00284722NSC-38678

Database identifiers

CAS: 6333-20-6
PubChem CID: 236295
DTXSID: DTXSID00284722

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 132 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 23
Formal charge: 0
Complexity: 477

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