1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C10H9BrFNO3S — CID 119258106

IUPAC1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(Br)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H9BrFNO3S/c11-7-3-6(4-17-7)8(14)13-2-1-10(12,5-13)9(15)16/h3-4H,1-2,5H2,(H,15,16)
InChIKeyNEILTUMLVHQFEG-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.15
Rot. Bonds2

About 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258106) has the molecular formula C10H9BrFNO3S and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258106
Molecular FormulaC10H9BrFNO3S
Molecular Weight322.16 g/mol
Exact Mass320.95
IUPAC Name1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(Br)c1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H9BrFNO3S/c11-7-3-6(4-17-7)8(14)13-2-1-10(12,5-13)9(15)16/h3-4H,1-2,5H2,(H,15,16)
InChIKeyNEILTUMLVHQFEG-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119258106) is 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1csc(Br)c1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is NEILTUMLVHQFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3S/c11-7-3-6(4-17-7)8(14)13-2-1-10(12,5-13)9(15)16/h3-4H,1-2,5H2,(H,15,16).
What are the key properties of 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 322.16 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophene-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).