3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid

C14H27NO4S — CID 106727653

IUPAC3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
SMILESCCCS(=O)(=O)CCN1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-3-8-20(18,19)9-7-15-6-4-5-13(11-15)12(2)10-14(16)17/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyXFFFKMBQIWXDLR-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.63
Rot. Bonds8

About 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid

3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid (PubChem CID 106727653) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
PubChem CID106727653
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
SMILESCCCS(=O)(=O)CCN1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-3-8-20(18,19)9-7-15-6-4-5-13(11-15)12(2)10-14(16)17/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyXFFFKMBQIWXDLR-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349
3-[1-[2-(diethylamino)ethyl]piperidin-3-yl]butanoic acid
CID 81047036
3-[1-[2-(2-methoxyethoxy)ethyl]piperidin-3-yl]butanoic acid
CID 81046673
3-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]butanoic acid
CID 81046095
3-[1-[2-(1-methylpiperidin-2-yl)ethyl]piperidin-3-yl]butanoic acid
CID 81048822
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
CID 106727680
3-(1-piperidin-1-ylsulfonylpiperidin-3-yl)butanoic acid
CID 81043263
3-(1-cyclopentylsulfonylpiperidin-3-yl)butanoic acid
CID 105360920
3-[1-[2-(ethylcarbamoylamino)-2-oxoethyl]piperidin-3-yl]butanoic acid
CID 81049391
1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
CID 43808023
3-[1-[(2S)-2-aminopentanoyl]piperidin-3-yl]butanoic acid
CID 103870704
3-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 81047175

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid (CID 106727653) is 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid is CCCS(=O)(=O)CCN1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid?
The InChIKey is XFFFKMBQIWXDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-3-8-20(18,19)9-7-15-6-4-5-13(11-15)12(2)10-14(16)17/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid?
3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid has a molecular weight of 305.44 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 106727653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).