[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C14H13BrN2O3 — CID 17470373

IUPAC[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccccc1
InChIInChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h1-6,8,16H,7,9H2,(H,17,18)
InChIKeyRFJOYZUXSYGAJW-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.25
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17470373) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17470373
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccccc1
InChIInChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h1-6,8,16H,7,9H2,(H,17,18)
InChIKeyRFJOYZUXSYGAJW-UHFFFAOYSA-N
XLogP2.25
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17470373) is [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is RFJOYZUXSYGAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-11-6-12(16-8-11)14(19)20-9-13(18)17-7-10-4-2-1-3-5-10/h1-6,8,16H,7,9H2,(H,17,18).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).