4-Bromo-2-[(tert-butoxycarbonyl-ethoxycarbonylmethyl-amino)-methyl]-1,5-bis-(4-fluoro-phenyl)-1H-pyrrole-3-carboxylic acid ethyl ester (HCID 68428323)

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Basic information

Standard SMILES: CCOC(=O)CN(Cc1c(C(=O)OCC)c(Br)c(-c2ccc(F)cc2)n1-c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIKey: RWIBCHNJJYVXKG-UHFFFAOYSA-N
Molecular formula: C29H31BrF2N2O6
Average molar mass: 621.5 g/mol
Monoisotopic mass: 620.13336

Names & identifiers

Preferred name: 4-Bromo-2-[(tert-butoxycarbonyl-ethoxycarbonylmethyl-amino)-methyl]-1,5-bis-(4-fluoro-phenyl)-1H-pyrrole-3-carboxylic acid ethyl ester
IUPAC: ethyl 4-bromo-2-[[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,5-bis(4-fluorophenyl)pyrrole-3-carboxylate

Names & synonyms

SCHEMBL2886141RWIBCHNJJYVXKG-UHFFFAOYSA-N4-Bromo-2-[(tert-butoxycarbonyl-ethoxycarbonylmethyl-amino)-methyl]-1,5-bis-(4-fluoro-phenyl)-1H-pyrrole-3-carboxylic acid ethyl ester

Database identifiers

PubChem CID: 68428323

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 87.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 13
Heavy atoms: 40
Formal charge: 0
Complexity: 858

Related reactions

2 records

New reaction record

HRID 289260As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 642227As productuspto-grants-2010_04

Compound notes

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