3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

C15H23NO2S — CID 63639899

IUPAC3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)12-4-7-16(8-5-12)10-11-6-9-19-13(11)14(17)18/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,17,18)
InChIKeyDZCGAQXYJRKOPF-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.70
Rot. Bonds3

About 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639899) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639899
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCC(C)(C)C1CCN(Cc2ccsc2C(=O)O)CC1
InChIInChI=1S/C15H23NO2S/c1-15(2,3)12-4-7-16(8-5-12)10-11-6-9-19-13(11)14(17)18/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,17,18)
InChIKeyDZCGAQXYJRKOPF-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-aminopiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63641091
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 138004005
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879
4-[(4-tert-butylpiperidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 55033011
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
3-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103265350
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639899) is 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is CC(C)(C)C1CCN(Cc2ccsc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is DZCGAQXYJRKOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2,3)12-4-7-16(8-5-12)10-11-6-9-19-13(11)14(17)18/h6,9,12H,4-5,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 281.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).