4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid

C12H17NO2S — CID 114426332

IUPAC4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccsc2)C(C(=O)O)C1
InChIInChI=1S/C12H17NO2S/c1-9-2-4-13(11(6-9)12(14)15)7-10-3-5-16-8-10/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,14,15)
InChIKeyBOUCQWDMBGAVPZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.43
Rot. Bonds3

About 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid

4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid (PubChem CID 114426332) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
PubChem CID114426332
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid
SMILESCC1CCN(Cc2ccsc2)C(C(=O)O)C1
InChIInChI=1S/C12H17NO2S/c1-9-2-4-13(11(6-9)12(14)15)7-10-3-5-16-8-10/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,14,15)
InChIKeyBOUCQWDMBGAVPZ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
4-methyl-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 114426304
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426307
1-[(3-carbamoylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426422
(2S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 129381448
1-benzyl-4-methylpiperidine-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 86735354
4-hydroxy-1-(2-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 114351436
1-[(2,5-dichlorophenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426468
(3S)-2-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 94882244
4-methyl-1-propylpiperidine-2-carboxylic acid
CID 114426252
1-[(3-chloro-4-pyridinyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426538
4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidine-2-carboxylic acid
CID 114426836

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid (CID 114426332) is 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid is CC1CCN(Cc2ccsc2)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid?
The InChIKey is BOUCQWDMBGAVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-2-4-13(11(6-9)12(14)15)7-10-3-5-16-8-10/h3,5,8-9,11H,2,4,6-7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid?
4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(thiophen-3-ylmethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114426332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).