3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid

C15H23NO3S — CID 65065820

IUPAC3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYAQFJZLUGCPMET-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.82
Rot. Bonds6

About 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid

3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid (PubChem CID 65065820) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
PubChem CID65065820
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
SMILESCc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYAQFJZLUGCPMET-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid (CID 65065820) is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid is Cc1cc(CN2CCC(OCCC(=O)O)CC2)c(C)s1.
What is the InChIKey of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
The InChIKey is YAQFJZLUGCPMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11-9-13(12(2)20-11)10-16-6-3-14(4-7-16)19-8-5-15(17)18/h9,14H,3-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid?
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 65065820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).