3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid

C15H23NO3S — CID 65065819

IUPAC3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1ccc(C(C)N2CCC(OCCC(=O)O)CC2)s1
InChIInChI=1S/C15H23NO3S/c1-11-3-4-14(20-11)12(2)16-8-5-13(6-9-16)19-10-7-15(17)18/h3-4,12-13H,5-10H2,1-2H3,(H,17,18)
InChIKeyFGXRJBDEDRFWGQ-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.07
Rot. Bonds6

About 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid

3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 65065819) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid
PubChem CID65065819
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1ccc(C(C)N2CCC(OCCC(=O)O)CC2)s1
InChIInChI=1S/C15H23NO3S/c1-11-3-4-14(20-11)12(2)16-8-5-13(6-9-16)19-10-7-15(17)18/h3-4,12-13H,5-10H2,1-2H3,(H,17,18)
InChIKeyFGXRJBDEDRFWGQ-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid (CID 65065819) is 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid is Cc1ccc(C(C)N2CCC(OCCC(=O)O)CC2)s1.
What is the InChIKey of 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is FGXRJBDEDRFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-3-4-14(20-11)12(2)16-8-5-13(6-9-16)19-10-7-15(17)18/h3-4,12-13H,5-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 297.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(5-methylthiophen-2-yl)ethyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 65065819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).