1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H15NO5S — CID 2960140

IUPAC1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-18-9-4-2-5-10(8-9)19(16,17)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)
InChIKeyWAIYOLBUTQTIHL-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.93
Rot. Bonds4

About 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 2960140) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID2960140
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCOc1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C12H15NO5S/c1-18-9-4-2-5-10(8-9)19(16,17)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)
InChIKeyWAIYOLBUTQTIHL-UHFFFAOYSA-N
XLogP0.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 2960140) is 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is COc1cccc(S(=O)(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WAIYOLBUTQTIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-18-9-4-2-5-10(8-9)19(16,17)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2960140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).