1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C12H12FNO4S — CID 119259674

IUPAC1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C12H12FNO4S/c1-7(15)8-4-9(19-5-8)10(16)14-3-2-12(13,6-14)11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyRKKRYAPXMKBRCP-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.59
Rot. Bonds3

About 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259674) has the molecular formula C12H12FNO4S and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259674
Molecular FormulaC12H12FNO4S
Molecular Weight285.30 g/mol
Exact Mass285.05
IUPAC Name1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C12H12FNO4S/c1-7(15)8-4-9(19-5-8)10(16)14-3-2-12(13,6-14)11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyRKKRYAPXMKBRCP-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259674) is 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RKKRYAPXMKBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4S/c1-7(15)8-4-9(19-5-8)10(16)14-3-2-12(13,6-14)11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylthiophene-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).