ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

C15H16BrNO3 — CID 168684142

IUPACethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2C(=O)OCC)C1
InChIInChI=1S/C15H16BrNO3/c1-3-10-7-14(18)17(9-10)13-6-5-11(16)8-12(13)15(19)20-4-2/h3,5-6,8,10H,1,4,7,9H2,2H3
InChIKeyYZKDFRPCAPAWHU-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.16
Rot. Bonds4

About ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168684142) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168684142
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nameethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2C(=O)OCC)C1
InChIInChI=1S/C15H16BrNO3/c1-3-10-7-14(18)17(9-10)13-6-5-11(16)8-12(13)15(19)20-4-2/h3,5-6,8,10H,1,4,7,9H2,2H3
InChIKeyYZKDFRPCAPAWHU-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
ethyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromobenzoate
CID 168656094
ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168684151
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684449
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684150
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
4-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (CID 168684142) is ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is C=CC1CC(=O)N(c2ccc(Br)cc2C(=O)OCC)C1.
What is the InChIKey of ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is YZKDFRPCAPAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-3-10-7-14(18)17(9-10)13-6-5-11(16)8-12(13)15(19)20-4-2/h3,5-6,8,10H,1,4,7,9H2,2H3.
What are the key properties of ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 338.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).