2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid

C13H15NO5S — CID 141123693

IUPAC2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid
SMILESCC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H15NO5S/c1-13(12(16)17,9-5-6-10(15)8-9)20(18,19)11-4-2-3-7-14-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,17)
InChIKeyKBSGVWMEUDQTHQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.07
Rot. Bonds4

About 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid

2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid (PubChem CID 141123693) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid
PubChem CID141123693
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid
SMILESCC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C13H15NO5S/c1-13(12(16)17,9-5-6-10(15)8-9)20(18,19)11-4-2-3-7-14-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,17)
InChIKeyKBSGVWMEUDQTHQ-UHFFFAOYSA-N
XLogP1.07
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
CID 141123718
2,2-dimethyl-3-pyridin-2-ylsulfonylpropanoic acid
CID 116853081
2-(tribromomethylsulfonyl)pyridine
CID 159318212
2-cyclopropyl-2-pyridin-2-ylpropanoic acid
CID 70421817
(3R)-3-pyridin-2-ylcyclopentan-1-one
CID 39235685
2-cyclopropyl-2-pyridin-2-ylsulfanylpropanoic acid
CID 82238766
2-methylpropane;pyridine-2-sulfonic acid
CID 174713168
bis(pyridin-2-ylsulfonyl)methanone
CID 129080912
3-[(E)-2-methyl-4-phenylsulfanylpent-3-en-2-yl]cyclopentan-1-one
CID 14141610
trans-(1R,2R)-N-tert-butyl-2-methyl-4-oxo-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 99858600
N-tert-butyl-2-methyl-4-oxo-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 91662409
2,2-dimethyl-N-(methyl-oxo-pyridin-2-yl-λ6-sulfanylidene)propanamide
CID 125498117

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid?
The IUPAC name of 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid (CID 141123693) is 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid is CC(C(=O)O)(C1CCC(=O)C1)S(=O)(=O)c1ccccn1.
What is the InChIKey of 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid?
The InChIKey is KBSGVWMEUDQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(12(16)17,9-5-6-10(15)8-9)20(18,19)11-4-2-3-7-14-11/h2-4,7,9H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid?
2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclopentyl)-2-pyridin-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 141123693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).