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

C13H15BrN2O3 — CID 168698905

IUPAC3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
SMILESNC1CC(=O)N(C(CC(=O)O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-2-8(4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7,15H2,(H,18,19)
InChIKeyWEQXNPMSBVDEEY-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.52
Rot. Bonds4

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

3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid (PubChem CID 168698905) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
PubChem CID168698905
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
SMILESNC1CC(=O)N(C(CC(=O)O)c2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-2-8(4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7,15H2,(H,18,19)
InChIKeyWEQXNPMSBVDEEY-UHFFFAOYSA-N
XLogP1.52
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
CID 168680363
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
CID 168674848
3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716580
2-(3-bromophenyl)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)acetic acid
CID 168695805
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
CID 168506716
3-bromo-3-(3-bromophenyl)propanoic acid
CID 11150960
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119192463
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid (CID 168698905) is 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid is NC1CC(=O)N(C(CC(=O)O)c2cccc(Br)c2)C1.
What is the InChIKey of 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid?
The InChIKey is WEQXNPMSBVDEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-3-1-2-8(4-9)11(6-13(18)19)16-7-10(15)5-12(16)17/h1-4,10-11H,5-7,15H2,(H,18,19).
What are the key properties of 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid?
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 168698905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).