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

C12H23NO5S — CID 81046421

IUPAC3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCOCCS(=O)(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-10(8-12(14)15)11-4-3-5-13(9-11)19(16,17)7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQWAQITUPJFRZOX-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.79
Rot. Bonds7

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

3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid (PubChem CID 81046421) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid
PubChem CID81046421
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid
SMILESCOCCS(=O)(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C12H23NO5S/c1-10(8-12(14)15)11-4-3-5-13(9-11)19(16,17)7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyQWAQITUPJFRZOX-UHFFFAOYSA-N
XLogP0.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-cyclopentylsulfonylpiperidin-3-yl)butanoic acid
CID 105360920
3-(1-piperidin-1-ylsulfonylpiperidin-3-yl)butanoic acid
CID 81043263
3-[1-[2-(2-methoxyethoxy)ethyl]piperidin-3-yl]butanoic acid
CID 81046673
3-[1-(4-methoxybutanoyl)piperidin-3-yl]butanoic acid
CID 81046195
3-bromo-1-(2-methoxyethylsulfonyl)piperidine
CID 80675894
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]acetic acid
CID 79594109
3-[1-[3-methoxypropyl(methyl)carbamoyl]piperidin-3-yl]butanoic acid
CID 81049194
1-(2-methoxyethylsulfonyl)piperidine-3,4-dicarboxylic acid
CID 112562206
3-[1-(2-propylsulfonylethyl)piperidin-3-yl]butanoic acid
CID 106727653
N-benzyl-1-(2-methoxyethylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 110335879
2-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813767
N-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 75537886

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid (CID 81046421) is 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid is COCCS(=O)(=O)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid?
The InChIKey is QWAQITUPJFRZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-10(8-12(14)15)11-4-3-5-13(9-11)19(16,17)7-6-18-2/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid?
3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyethylsulfonyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).