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

C12H23NO6S — CID 63877197

IUPAC3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCCOCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO6S/c1-2-18-9-10-20(16,17)13-6-3-11(4-7-13)19-8-5-12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyASRAJRYXGBTDIS-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.31
Rot. Bonds9

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

3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63877197) has the molecular formula C12H23NO6S and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63877197
Molecular FormulaC12H23NO6S
Molecular Weight309.38 g/mol
Exact Mass309.12
IUPAC Name3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid
SMILESCCOCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO6S/c1-2-18-9-10-20(16,17)13-6-3-11(4-7-13)19-8-5-12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyASRAJRYXGBTDIS-UHFFFAOYSA-N
XLogP0.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid (CID 63877197) is 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid is CCOCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is ASRAJRYXGBTDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S/c1-2-18-9-10-20(16,17)13-6-3-11(4-7-13)19-8-5-12(14)15/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 309.38 g/mol, XLogP of 0.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxyethylsulfonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63877197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).