3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

C13H19NO3S — CID 107393456

IUPAC3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCOC1(C)CCCN(Cc2ccsc2C(=O)O)C1
InChIInChI=1S/C13H19NO3S/c1-13(17-2)5-3-6-14(9-13)8-10-4-7-18-11(10)12(15)16/h4,7H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyYPXFINXFLMMDTA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.45
Rot. Bonds4

About 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid

3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 107393456) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID107393456
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCOC1(C)CCCN(Cc2ccsc2C(=O)O)C1
InChIInChI=1S/C13H19NO3S/c1-13(17-2)5-3-6-14(9-13)8-10-4-7-18-11(10)12(15)16/h4,7H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyYPXFINXFLMMDTA-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 107395848
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
3-[(2,2,6-trimethylmorpholin-4-yl)methyl]thiophene-2-carboxylic acid
CID 55246853
3-[[4-(methoxymethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63973293
(3-aminothiophen-2-yl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107390298
[3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 107394509
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
4-(3-methoxy-3-methylpiperidin-1-yl)butan-2-one
CID 107393646
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]thiophene-2-carboxylic acid
CID 98566283
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390674

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid (CID 107393456) is 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is COC1(C)CCCN(Cc2ccsc2C(=O)O)C1.
What is the InChIKey of 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is YPXFINXFLMMDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(17-2)5-3-6-14(9-13)8-10-4-7-18-11(10)12(15)16/h4,7H,3,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107393456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).