1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

C14H12FNO4S — CID 43171408

IUPAC1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H12FNO4S/c15-8-1-2-11-7(3-8)4-12(21-11)13(18)16-6-9(17)5-10(16)14(19)20/h1-4,9-10,17H,5-6H2,(H,19,20)
InChIKeyVNDXQTBOYFCAOU-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.70
Rot. Bonds2

About 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43171408) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43171408
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1cc2cc(F)ccc2s1
InChIInChI=1S/C14H12FNO4S/c15-8-1-2-11-7(3-8)4-12(21-11)13(18)16-6-9(17)5-10(16)14(19)20/h1-4,9-10,17H,5-6H2,(H,19,20)
InChIKeyVNDXQTBOYFCAOU-UHFFFAOYSA-N
XLogP1.70
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43171408) is 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VNDXQTBOYFCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-8-1-2-11-7(3-8)4-12(21-11)13(18)16-6-9(17)5-10(16)14(19)20/h1-4,9-10,17H,5-6H2,(H,19,20).
What are the key properties of 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-benzothiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43171408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).