3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid

C11H21NO5S — CID 63875980

IUPAC3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid
SMILESCCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO5S/c1-2-9-18(15,16)12-6-3-10(4-7-12)17-8-5-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyJTLDCSLYFQVARY-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.68
Rot. Bonds7

About 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid

3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid (PubChem CID 63875980) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid
PubChem CID63875980
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid
SMILESCCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C11H21NO5S/c1-2-9-18(15,16)12-6-3-10(4-7-12)17-8-5-11(13)14/h10H,2-9H2,1H3,(H,13,14)
InChIKeyJTLDCSLYFQVARY-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(Difluoromethylsulfonyl)piperidin-4-yl]oxypropanoic acid
CID 63877359
Ethyl 3-piperidin-1-ylsulfonylpropanoate
CID 33737429
Ethyl 2-(4-methoxypiperidin-1-yl)sulfonyl-2-methylpropanoate
CID 59634241
2-(4-Methoxypiperidin-1-yl)sulfonyl-2-methylpropanoic acid
CID 59634291
2-(4-Methoxypiperidin-1-yl)sulfinyl-2-methylpropanoic acid
CID 143803375
(1-Methylsulfonylpiperidin-4-yl) propanoate
CID 154184044
Ethyl 2-piperidin-1-ylsulfonylpropanoate
CID 173596467
3-(4-Hydroxypiperidin-1-yl)sulfonylpropanoic acid
CID 28773567
4-(4-Hydroxypiperidin-1-yl)sulfonylbutanoic acid
CID 28773569
2-(4-Methoxypiperidin-1-yl)sulfonylacetic acid
CID 43372976
4-(4-Methoxypiperidin-1-yl)sulfonylbutanoic acid
CID 43372979
3-(4-Methoxypiperidin-1-yl)sulfonylpropanoic acid
CID 43372980

Frequently Asked Questions

What is the IUPAC name of 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid (CID 63875980) is 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid is CCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is JTLDCSLYFQVARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-2-9-18(15,16)12-6-3-10(4-7-12)17-8-5-11(13)14/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid?
3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylsulfonylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 63875980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).