2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid

C12H17NO5S2 — CID 166263446

IUPAC2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)c(C)s1
InChIInChI=1S/C12H17NO5S2/c1-8-5-11(9(2)19-8)20(16,17)13-4-3-10(6-13)18-7-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyNQRDARDDJGCCIY-SNVBAGLBSA-N
MW319.40 g/mol
LogP1.23
Rot. Bonds5

About 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid

2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid (PubChem CID 166263446) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
PubChem CID166263446
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid
SMILESCc1cc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)c(C)s1
InChIInChI=1S/C12H17NO5S2/c1-8-5-11(9(2)19-8)20(16,17)13-4-3-10(6-13)18-7-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyNQRDARDDJGCCIY-SNVBAGLBSA-N
XLogP1.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid (CID 166263446) is 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid is Cc1cc(S(=O)(=O)N2CC[C@@H](OCC(=O)O)C2)c(C)s1.
What is the InChIKey of 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
The InChIKey is NQRDARDDJGCCIY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-5-11(9(2)19-8)20(16,17)13-4-3-10(6-13)18-7-12(14)15/h5,10H,3-4,6-7H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid?
2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid has a molecular weight of 319.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2,5-dimethylthiophen-3-yl)sulfonylpyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 166263446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).