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

C12H17NO2S — CID 4044656

IUPAC1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CN2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)8-13-6-2-3-10(7-13)12(14)15/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyFIVHGQFGBVYCML-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.35
Rot. Bonds3

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

1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 4044656) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID4044656
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CN2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)8-13-6-2-3-10(7-13)12(14)15/h4-5,10H,2-3,6-8H2,1H3,(H,14,15)
InChIKeyFIVHGQFGBVYCML-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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

5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
(3S)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 99623166
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938951
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
1-(1-benzothiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 4313757
(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
N-[[1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54793865
2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65062127
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 4044656) is 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccc(CN2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FIVHGQFGBVYCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-5-11(16-9)8-13-6-2-3-10(7-13)12(14)15/h4-5,10H,2-3,6-8H2,1H3,(H,14,15).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4044656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).