1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid

C13H13NO5S — CID 122068400

IUPAC1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc3ccoc23)C1
InChIInChI=1S/C13H13NO5S/c15-13(16)10-4-6-14(8-10)20(17,18)11-3-1-2-9-5-7-19-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,16)
InChIKeyIYSSOHDTAIQLEI-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.53
Rot. Bonds3

About 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid

1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid (PubChem CID 122068400) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
PubChem CID122068400
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Name1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc3ccoc23)C1
InChIInChI=1S/C13H13NO5S/c15-13(16)10-4-6-14(8-10)20(17,18)11-3-1-2-9-5-7-19-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,16)
InChIKeyIYSSOHDTAIQLEI-UHFFFAOYSA-N
XLogP1.53
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid (CID 122068400) is 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cccc3ccoc23)C1.
What is the InChIKey of 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IYSSOHDTAIQLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c15-13(16)10-4-6-14(8-10)20(17,18)11-3-1-2-9-5-7-19-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,16).
What are the key properties of 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid?
1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-7-ylsulfonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).