5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid

C12H17NO2S — CID 51861570

IUPAC5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESC[C@H]1CCCN(Cc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C12H17NO2S/c1-9-3-2-6-13(7-9)8-10-4-5-11(16-10)12(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyWKWQQYZEOKAZRA-VIFPVBQESA-N
MW239.34 g/mol
LogP2.68
Rot. Bonds3

About 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid

5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 51861570) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID51861570
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESC[C@H]1CCCN(Cc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C12H17NO2S/c1-9-3-2-6-13(7-9)8-10-4-5-11(16-10)12(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyWKWQQYZEOKAZRA-VIFPVBQESA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
5-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 114679118
[5-[(3-methylpiperidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 107555522
5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63378027
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
5-(1,3-dihydroisoindol-2-ylmethyl)thiophene-2-carboxylic acid
CID 63378241
5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377926
1-benzyl-3-methylpiperidine
CID 2794856
5-[(1-oxo-1,4-thiazinan-4-yl)methyl]thiophene-2-carboxylic acid
CID 63378316
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 79180736
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 51861570) is 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid is C[C@H]1CCCN(Cc2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is WKWQQYZEOKAZRA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-3-2-6-13(7-9)8-10-4-5-11(16-10)12(14)15/h4-5,9H,2-3,6-8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 51861570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).