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

C14H27NO4S — CID 106727680

IUPAC2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
SMILESCCCS(=O)(=O)CCN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-4-9-20(18,19)10-8-15-7-5-6-12(11-15)14(2,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyFTQXZUBDZPRWJW-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.63
Rot. Bonds7

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

2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid (PubChem CID 106727680) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
PubChem CID106727680
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Name2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid
SMILESCCCS(=O)(=O)CCN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C14H27NO4S/c1-4-9-20(18,19)10-8-15-7-5-6-12(11-15)14(2,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17)
InChIKeyFTQXZUBDZPRWJW-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

2-[1-(2-fluoroethyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197467
2-methyl-2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-3-yl]propanoic acid
CID 83197238
2-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-3-yl]propanoic acid
CID 112590712
2-methyl-2-[1-(4-methylsulfanylbutyl)piperidin-3-yl]propanoic acid
CID 103090497
3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
CID 106727653
2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198148
2-methyl-2-[1-(2-methylidenebutyl)piperidin-3-yl]propanoic acid
CID 83198145
2-[1-[2-[ethyl(methyl)amino]-2-oxoethyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198082
1-(2-ethylsulfonylethyl)piperidine-3-carboxylic acid
CID 43808023
2-methyl-2-[1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanoic acid
CID 83198549
2-[1-(diethylsulfamoyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198043
2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid (CID 106727680) is 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid is CCCS(=O)(=O)CCN1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid?
The InChIKey is FTQXZUBDZPRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-4-9-20(18,19)10-8-15-7-5-6-12(11-15)14(2,3)13(16)17/h12H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid?
2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid has a molecular weight of 305.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-(2-propylsulfonylethyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 106727680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).