[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C20H18BrN3O7 — CID 55557320

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1
InChIInChI=1S/C20H18BrN3O7/c1-30-15-4-2-3-13(8-15)23-10-12(7-19(23)26)20(27)31-11-18(25)22-17-6-5-14(24(28)29)9-16(17)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,25)
InChIKeyLGHVECNLQAIJHQ-UHFFFAOYSA-N
MW492.28 g/mol
LogP2.90
Rot. Bonds7

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55557320) has the molecular formula C20H18BrN3O7 and a molecular weight of 492.28 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55557320
Molecular FormulaC20H18BrN3O7
Molecular Weight492.28 g/mol
Exact Mass491.03
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1
InChIInChI=1S/C20H18BrN3O7/c1-30-15-4-2-3-13(8-15)23-10-12(7-19(23)26)20(27)31-11-18(25)22-17-6-5-14(24(28)29)9-16(17)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,25)
InChIKeyLGHVECNLQAIJHQ-UHFFFAOYSA-N
XLogP2.90
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110942
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55418055
N-(2-bromo-4-nitrophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3379395
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169640

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55557320) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2CC(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)c1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LGHVECNLQAIJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O7/c1-30-15-4-2-3-13(8-15)23-10-12(7-19(23)26)20(27)31-11-18(25)22-17-6-5-14(24(28)29)9-16(17)21/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,25).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 492.28 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55557320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).