2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid

C11H21NO5S — CID 54947135

IUPAC2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid
SMILESCCCOC1CCCN(S(=O)(=O)C(C)C(=O)O)C1
InChIInChI=1S/C11H21NO5S/c1-3-7-17-10-5-4-6-12(8-10)18(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyNTHFFVDSIWMYAG-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds6

About 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid

2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid (PubChem CID 54947135) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid
PubChem CID54947135
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid
SMILESCCCOC1CCCN(S(=O)(=O)C(C)C(=O)O)C1
InChIInChI=1S/C11H21NO5S/c1-3-7-17-10-5-4-6-12(8-10)18(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyNTHFFVDSIWMYAG-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid (CID 54947135) is 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid is CCCOC1CCCN(S(=O)(=O)C(C)C(=O)O)C1.
What is the InChIKey of 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid?
The InChIKey is NTHFFVDSIWMYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-7-17-10-5-4-6-12(8-10)18(15,16)9(2)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid?
2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propoxypiperidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 54947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).