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

C12H23NO5S — CID 55252258

IUPAC3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid
SMILESCCCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO5S/c1-2-3-10-19(16,17)13-7-4-11(5-8-13)18-9-6-12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyBJQNRZNMQMBPKB-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.07
Rot. Bonds8

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

3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid (PubChem CID 55252258) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid
PubChem CID55252258
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid
SMILESCCCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H23NO5S/c1-2-3-10-19(16,17)13-7-4-11(5-8-13)18-9-6-12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKeyBJQNRZNMQMBPKB-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid (CID 55252258) is 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid is CCCCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is BJQNRZNMQMBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-2-3-10-19(16,17)13-7-4-11(5-8-13)18-9-6-12(14)15/h11H,2-10H2,1H3,(H,14,15).
What are the key properties of 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid?
3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 293.38 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butylsulfonylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 55252258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).