3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid

C13H25NO4S — CID 63855675

IUPAC3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H25NO4S/c1-11(2)7-10-19(17,18)14-8-5-12(6-9-14)3-4-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyLNCARCIVEUMWGZ-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.94
Rot. Bonds7

About 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid

3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid (PubChem CID 63855675) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
PubChem CID63855675
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
SMILESCC(C)CCS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H25NO4S/c1-11(2)7-10-19(17,18)14-8-5-12(6-9-14)3-4-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyLNCARCIVEUMWGZ-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-methylbutylsulfonyl)piperidin-4-yl]methanol
CID 63856417
3-(1-propan-2-ylsulfonylpiperidin-4-yl)propanoic acid
CID 62217499
1-(3-methylbutylsulfonyl)piperidin-4-amine
CID 63834728
1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone
CID 63846086
[1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 119972217
3-[1-(3,3-dimethylbutylsulfonyl)piperidin-3-yl]propanoic acid
CID 104937121
3-[1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]piperidin-4-yl]propanoic acid
CID 62215678
3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
CID 89105983
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
3-[1-(1-cyclohexylethyl)piperidin-4-yl]propanoic acid
CID 65062735
1-(3-methylbutylsulfonyl)azetidin-3-ol
CID 63857866

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid (CID 63855675) is 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid is CC(C)CCS(=O)(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid?
The InChIKey is LNCARCIVEUMWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-11(2)7-10-19(17,18)14-8-5-12(6-9-14)3-4-13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid?
3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 63855675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).