5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid

C13H23NO5S — CID 117098067

IUPAC5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
SMILESCC1CCN(C(=O)CS(=O)(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-11-5-7-14(8-6-11)12(15)10-20(18,19)9-3-2-4-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyRDYCQGPQJPMMSV-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.91
Rot. Bonds7

About 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid

5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid (PubChem CID 117098067) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid.

Molecular Properties

Compound Name5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
PubChem CID117098067
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
SMILESCC1CCN(C(=O)CS(=O)(=O)CCCCC(=O)O)CC1
InChIInChI=1S/C13H23NO5S/c1-11-5-7-14(8-6-11)12(15)10-20(18,19)9-3-2-4-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyRDYCQGPQJPMMSV-UHFFFAOYSA-N
XLogP0.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylbutanenitrile
CID 82183138
5-(4-methylpiperidin-1-yl)sulfonylpentanoic acid
CID 28704901
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 119645088
1-(4-methylpiperidin-1-yl)tetradecan-1-one
CID 10425459
5-(2-methylprop-2-enylsulfonyl)pentanoic acid
CID 82182707
1-(4-methylpiperidin-1-yl)hexane-1,5-dione
CID 156884864
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
CID 117098069
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
2-[4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521829
2-(5-aminohexylsulfonyl)-1-pyrrolidin-1-ylethanone
CID 114236177

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid?
The IUPAC name of 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid (CID 117098067) is 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid.
What is the SMILES notation for 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid?
The canonical SMILES for 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid is CC1CCN(C(=O)CS(=O)(=O)CCCCC(=O)O)CC1.
What is the InChIKey of 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid?
The InChIKey is RDYCQGPQJPMMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-11-5-7-14(8-6-11)12(15)10-20(18,19)9-3-2-4-13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid?
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid is sourced from PubChem (CID 117098067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).