2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid

C16H19NO5S — CID 166298319

IUPAC2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1S(=O)(=O)c1coc2ccccc12
InChIInChI=1S/C16H19NO5S/c1-16(2)8-11(7-15(18)19)9-17(16)23(20,21)14-10-22-13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyODKHXQQKYPGSQJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.70
Rot. Bonds4

About 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 166298319) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID166298319
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)CC(CC(=O)O)CN1S(=O)(=O)c1coc2ccccc12
InChIInChI=1S/C16H19NO5S/c1-16(2)8-11(7-15(18)19)9-17(16)23(20,21)14-10-22-13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
InChIKeyODKHXQQKYPGSQJ-UHFFFAOYSA-N
XLogP2.70
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid (CID 166298319) is 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)CC(CC(=O)O)CN1S(=O)(=O)c1coc2ccccc12.
What is the InChIKey of 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is ODKHXQQKYPGSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-16(2)8-11(7-15(18)19)9-17(16)23(20,21)14-10-22-13-6-4-3-5-12(13)14/h3-6,10-11H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 337.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-ylsulfonyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 166298319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).