5-(Ethoxycarbonyl)-4-methyl-3-(propanoyloxy)-1h-pyrrole-2-carboxylic acid

HCID 224716

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Basic information

CAS: 5450-16-8
Standard SMILES: CCOC(=O)c1[nH]c(C(=O)O)c(OC(=O)CC)c1C
InChIKey: UCJSVHSKJDXVGN-UHFFFAOYSA-N
Molecular formula: C12H15NO6
Average molar mass: 269.25 g/mol
Monoisotopic mass: 269.0899372

Names & identifiers

Preferred name: 5-(Ethoxycarbonyl)-4-methyl-3-(propanoyloxy)-1h-pyrrole-2-carboxylic acid
IUPAC: 5-ethoxycarbonyl-4-methyl-3-propanoyloxy-1H-pyrrole-2-carboxylic acid

Names & synonyms

5450-16-8MLS0007374205-(Ethoxycarbonyl)-4-methyl-3-(propionyloxy)-1H-pyrrole-2-carboxylic acidHMS2856B145-(ethoxycarbonyl)-4-methyl-3-(propanoyloxy)-1h-pyrrole-2-carboxylic acidNSC13434CHEMBL1699545DTXSID10279624NSC-13434SMR000528136

Database identifiers

CAS: 5450-16-8
PubChem CID: 224716
DTXSID: DTXSID10279624
ChEMBL: CHEMBL1699545

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 369

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