1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H12BrNO5 — CID 168690265

IUPAC1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C(C(=O)O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H12BrNO5/c14-9-3-1-7(2-4-9)11(13(19)20)15-6-8(12(17)18)5-10(15)16/h1-4,8,11H,5-6H2,(H,17,18)(H,19,20)
InChIKeyXUZYLQIYFWHTLN-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.51
Rot. Bonds4

About 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690265) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690265
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(C(C(=O)O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H12BrNO5/c14-9-3-1-7(2-4-9)11(13(19)20)15-6-8(12(17)18)5-10(15)16/h1-4,8,11H,5-6H2,(H,17,18)(H,19,20)
InChIKeyXUZYLQIYFWHTLN-UHFFFAOYSA-N
XLogP1.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168695895
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(4-methylphenyl)acetic acid
CID 168695788
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
2-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)acetic acid
CID 168707779
2-(4-chlorophenyl)-2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetic acid
CID 168701618
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
5-oxo-1-[1-(4-sulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 144786464
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(4-methoxyphenyl)acetic acid
CID 168698845
2-(4-methylphenyl)-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)acetic acid
CID 168716602

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690265) is 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(C(C(=O)O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XUZYLQIYFWHTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c14-9-3-1-7(2-4-9)11(13(19)20)15-6-8(12(17)18)5-10(15)16/h1-4,8,11H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).