3-(1-methylsulfonylpiperidin-4-yl)propanoic acid

C9H17NO4S — CID 62216971

IUPAC3-(1-methylsulfonylpiperidin-4-yl)propanoic acid
SMILESCS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)10-6-4-8(5-7-10)2-3-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyCJFRODIZZIJRGE-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds4

About 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid

3-(1-methylsulfonylpiperidin-4-yl)propanoic acid (PubChem CID 62216971) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-4-yl)propanoic acid
PubChem CID62216971
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-(1-methylsulfonylpiperidin-4-yl)propanoic acid
SMILESCS(=O)(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C9H17NO4S/c1-15(13,14)10-6-4-8(5-7-10)2-3-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyCJFRODIZZIJRGE-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid (CID 62216971) is 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid is CS(=O)(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid?
The InChIKey is CJFRODIZZIJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)10-6-4-8(5-7-10)2-3-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid?
3-(1-methylsulfonylpiperidin-4-yl)propanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 62216971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).