1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H22N2O5S — CID 6494478

IUPAC1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1
InChIInChI=1S/C17H22N2O5S/c1-12-6-8-18(9-7-12)25(23,24)15-4-2-14(3-5-15)19-11-13(17(21)22)10-16(19)20/h2-5,12-13H,6-11H2,1H3,(H,21,22)
InChIKeyWUKFWUAJNRGOFE-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.54
Rot. Bonds4

About 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 6494478) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID6494478
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1
InChIInChI=1S/C17H22N2O5S/c1-12-6-8-18(9-7-12)25(23,24)15-4-2-14(3-5-15)19-11-13(17(21)22)10-16(19)20/h2-5,12-13H,6-11H2,1H3,(H,21,22)
InChIKeyWUKFWUAJNRGOFE-UHFFFAOYSA-N
XLogP1.54
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 6494478) is 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is CC1CCN(S(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WUKFWUAJNRGOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-6-8-18(9-7-12)25(23,24)15-4-2-14(3-5-15)19-11-13(17(21)22)10-16(19)20/h2-5,12-13H,6-11H2,1H3,(H,21,22).
What are the key properties of 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 6494478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).