1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid

C13H14BrN3O3S — CID 102785952

IUPAC1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2nnc(-c3ccc(Br)s3)o2)C1C(=O)O
InChIInChI=1S/C13H14BrN3O3S/c1-7-4-5-17(11(7)13(18)19)6-10-15-16-12(20-10)8-2-3-9(14)21-8/h2-3,7,11H,4-6H2,1H3,(H,18,19)
InChIKeyQRHNKAHXBSYUDA-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.86
Rot. Bonds4

About 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102785952) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102785952
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(Cc2nnc(-c3ccc(Br)s3)o2)C1C(=O)O
InChIInChI=1S/C13H14BrN3O3S/c1-7-4-5-17(11(7)13(18)19)6-10-15-16-12(20-10)8-2-3-9(14)21-8/h2-3,7,11H,4-6H2,1H3,(H,18,19)
InChIKeyQRHNKAHXBSYUDA-UHFFFAOYSA-N
XLogP2.86
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102785952) is 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(Cc2nnc(-c3ccc(Br)s3)o2)C1C(=O)O.
What is the InChIKey of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QRHNKAHXBSYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-7-4-5-17(11(7)13(18)19)6-10-15-16-12(20-10)8-2-3-9(14)21-8/h2-3,7,11H,4-6H2,1H3,(H,18,19).
What are the key properties of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).