3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid

C13H13BrClNO3 — CID 168687035

IUPAC3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)cc1)N1CC(Cl)CC1=O
InChIInChI=1S/C13H13BrClNO3/c14-9-3-1-8(2-4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyPKOBOTKVZIREDV-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.80
Rot. Bonds4

About 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid

3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid (PubChem CID 168687035) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
PubChem CID168687035
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Br)cc1)N1CC(Cl)CC1=O
InChIInChI=1S/C13H13BrClNO3/c14-9-3-1-8(2-4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7H2,(H,18,19)
InChIKeyPKOBOTKVZIREDV-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
4-chloro-1-[3-hydroxy-1-(4-methylphenyl)propyl]pyrrolidin-2-one
CID 168687009
3-(4-chlorophenyl)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713303
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168695762
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707797
1-[(4-bromophenyl)-carboxymethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690265

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid (CID 168687035) is 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid is O=C(O)CC(c1ccc(Br)cc1)N1CC(Cl)CC1=O.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid?
The InChIKey is PKOBOTKVZIREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c14-9-3-1-8(2-4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid?
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid has a molecular weight of 346.61 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168687035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).