2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid

C13H13BrN2O4 — CID 168695805

IUPAC2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
SMILESNC(=O)C1CC(=O)N(C(C(=O)O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H13BrN2O4/c14-9-3-1-2-7(4-9)11(13(19)20)16-6-8(12(15)18)5-10(16)17/h1-4,8,11H,5-6H2,(H2,15,18)(H,19,20)
InChIKeyKHRHRQPLJKSGJH-UHFFFAOYSA-N
MW341.16 g/mol
LogP0.91
Rot. Bonds4

About 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid

2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid (PubChem CID 168695805) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
PubChem CID168695805
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
SMILESNC(=O)C1CC(=O)N(C(C(=O)O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H13BrN2O4/c14-9-3-1-2-7(4-9)11(13(19)20)16-6-8(12(15)18)5-10(16)17/h1-4,8,11H,5-6H2,(H2,15,18)(H,19,20)
InChIKeyKHRHRQPLJKSGJH-UHFFFAOYSA-N
XLogP0.91
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 50.91
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-(3-bromophenyl)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168713291
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(4-methylphenyl)acetic acid
CID 168695788
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-fluorophenyl)acetic acid
CID 168695804
2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-(2-methylphenyl)acetic acid
CID 168695785
methyl 1-[1-(3-bromophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168692611
1-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 168695593
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
2-(3-fluorophenyl)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]acetic acid
CID 168661738

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid (CID 168695805) is 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid is NC(=O)C1CC(=O)N(C(C(=O)O)c2cccc(Br)c2)C1.
What is the InChIKey of 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid?
The InChIKey is KHRHRQPLJKSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c14-9-3-1-2-7(4-9)11(13(19)20)16-6-8(12(15)18)5-10(16)17/h1-4,8,11H,5-6H2,(H2,15,18)(H,19,20).
What are the key properties of 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid?
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid has a molecular weight of 341.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 168695805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).