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

C14H25NO5S — CID 65065631

IUPAC3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)C1CCCC1N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H25NO5S/c1-21(18,19)13-4-2-3-12(13)15-8-5-11(6-9-15)20-10-7-14(16)17/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyMDTFKAWIWBKAAQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.91
Rot. Bonds6

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

3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 65065631) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid
PubChem CID65065631
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)C1CCCC1N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C14H25NO5S/c1-21(18,19)13-4-2-3-12(13)15-8-5-11(6-9-15)20-10-7-14(16)17/h11-13H,2-10H2,1H3,(H,16,17)
InChIKeyMDTFKAWIWBKAAQ-UHFFFAOYSA-N
XLogP0.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid (CID 65065631) is 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid is CS(=O)(=O)C1CCCC1N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is MDTFKAWIWBKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-21(18,19)13-4-2-3-12(13)15-8-5-11(6-9-15)20-10-7-14(16)17/h11-13H,2-10H2,1H3,(H,16,17).
What are the key properties of 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 319.42 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 65065631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).