3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid

C11H21NO6S — CID 55252159

IUPAC3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCOCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO6S/c1-17-8-9-19(15,16)12-5-2-10(3-6-12)18-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyWOFXXTJJOXGDJA-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.08
Rot. Bonds8

About 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 55252159) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID55252159
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCOCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO6S/c1-17-8-9-19(15,16)12-5-2-10(3-6-12)18-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyWOFXXTJJOXGDJA-UHFFFAOYSA-N
XLogP-0.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid (CID 55252159) is 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid is COCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is WOFXXTJJOXGDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-17-8-9-19(15,16)12-5-2-10(3-6-12)18-7-4-11(13)14/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 295.36 g/mol, XLogP of -0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 55252159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).