5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C13H19NO2S — CID 122125506

IUPAC5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C13H19NO2S/c1-9-5-11(13(15)16)7-14(6-9)8-12-4-3-10(2)17-12/h3-4,9,11H,5-8H2,1-2H3,(H,15,16)
InChIKeyJIFMXYYILWJCSG-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.60
Rot. Bonds3

About 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 122125506) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID122125506
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CN2CC(C)CC(C(=O)O)C2)s1
InChIInChI=1S/C13H19NO2S/c1-9-5-11(13(15)16)7-14(6-9)8-12-4-3-10(2)17-12/h3-4,9,11H,5-8H2,1-2H3,(H,15,16)
InChIKeyJIFMXYYILWJCSG-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70744259
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
5-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122125208
5-methyl-1-[(2-methyl-3-phenylimidazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 122125379
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125116
5-methyl-1-propylpiperidine-3-carboxylic acid
CID 130942470

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 122125506) is 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccc(CN2CC(C)CC(C(=O)O)C2)s1.
What is the InChIKey of 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is JIFMXYYILWJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9-5-11(13(15)16)7-14(6-9)8-12-4-3-10(2)17-12/h3-4,9,11H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122125506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).