5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C16H20N2O5S — CID 54792448

IUPAC5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C16H20N2O5S/c19-15-10-12(16(20)21)11-18(15)13-4-6-14(7-5-13)24(22,23)17-8-2-1-3-9-17/h4-7,12H,1-3,8-11H2,(H,20,21)
InChIKeyKNOCULMLCYXLKH-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.30
Rot. Bonds4

About 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 54792448) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID54792448
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C16H20N2O5S/c19-15-10-12(16(20)21)11-18(15)13-4-6-14(7-5-13)24(22,23)17-8-2-1-3-9-17/h4-7,12H,1-3,8-11H2,(H,20,21)
InChIKeyKNOCULMLCYXLKH-UHFFFAOYSA-N
XLogP1.30
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 54792448) is 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KNOCULMLCYXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-15-10-12(16(20)21)11-18(15)13-4-6-14(7-5-13)24(22,23)17-8-2-1-3-9-17/h4-7,12H,1-3,8-11H2,(H,20,21).
What are the key properties of 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54792448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).