1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H12BrNO5 — CID 168690766

IUPAC1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1Br
InChIInChI=1S/C13H12BrNO5/c1-20-13(19)9-3-2-8(5-10(9)14)15-6-7(12(17)18)4-11(15)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyICIJZVHVAZJFLB-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.67
Rot. Bonds3

About 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690766) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690766
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1Br
InChIInChI=1S/C13H12BrNO5/c1-20-13(19)9-3-2-8(5-10(9)14)15-6-7(12(17)18)4-11(15)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyICIJZVHVAZJFLB-UHFFFAOYSA-N
XLogP1.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
methyl 1-(3-methoxy-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693335
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
(3S)-1-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94075961
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691717
1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913
(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076115
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878841

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690766) is 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ICIJZVHVAZJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c1-20-13(19)9-3-2-8(5-10(9)14)15-6-7(12(17)18)4-11(15)16/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).