2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid

C12H14BrNO3S — CID 113298293

IUPAC2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
SMILESCCCN1C(=O)CC(C(=O)O)C1c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-2-4-14-9(15)6-7(12(16)17)10(14)11-8(13)3-5-18-11/h3,5,7,10H,2,4,6H2,1H3,(H,16,17)
InChIKeyFDVOVPCDXWIIIS-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.89
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid

2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid (PubChem CID 113298293) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
PubChem CID113298293
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
SMILESCCCN1C(=O)CC(C(=O)O)C1c1sccc1Br
InChIInChI=1S/C12H14BrNO3S/c1-2-4-14-9(15)6-7(12(16)17)10(14)11-8(13)3-5-18-11/h3,5,7,10H,2,4,6H2,1H3,(H,16,17)
InChIKeyFDVOVPCDXWIIIS-UHFFFAOYSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid (CID 113298293) is 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid is CCCN1C(=O)CC(C(=O)O)C1c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid?
The InChIKey is FDVOVPCDXWIIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-2-4-14-9(15)6-7(12(16)17)10(14)11-8(13)3-5-18-11/h3,5,7,10H,2,4,6H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid?
2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113298293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).