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

C15H23NO2S — CID 65060027

IUPAC3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(CN2CCC(CCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO2S/c1-11-9-14(12(2)19-11)10-16-7-5-13(6-8-16)3-4-15(17)18/h9,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYGTXIIMEZBHADR-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.44
Rot. Bonds5

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

3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid (PubChem CID 65060027) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
PubChem CID65060027
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid
SMILESCc1cc(CN2CCC(CCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C15H23NO2S/c1-11-9-14(12(2)19-11)10-16-7-5-13(6-8-16)3-4-15(17)18/h9,13H,3-8,10H2,1-2H3,(H,17,18)
InChIKeyYGTXIIMEZBHADR-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65065820
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62218191
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 65062691
(3R)-1-[(2,5-dimethylthiophen-3-yl)methyl]pyrrolidin-3-amine
CID 94339879
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
N-[[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]methyl]-1H-pyrrole-3-carboxamide
CID 58933562
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058
3-[1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]piperidin-3-yl]propanoic acid
CID 120689666
5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103498227

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid (CID 65060027) is 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid is Cc1cc(CN2CCC(CCC(=O)O)CC2)c(C)s1.
What is the InChIKey of 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid?
The InChIKey is YGTXIIMEZBHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11-9-14(12(2)19-11)10-16-7-5-13(6-8-16)3-4-15(17)18/h9,13H,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]propanoic acid?
3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid has a molecular weight of 281.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,5-dimethylthiophen-3-yl)methyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 65060027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).