1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid

C13H15NO5S — CID 115918355

IUPAC1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2cccs2)CC1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(6-8-2-1-5-20-8)14-4-3-9(12(16)17)10(7-14)13(18)19/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyDOMUKUJRXLURGK-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.92
Rot. Bonds4

About 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid

1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid (PubChem CID 115918355) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
PubChem CID115918355
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)Cc2cccs2)CC1C(=O)O
InChIInChI=1S/C13H15NO5S/c15-11(6-8-2-1-5-20-8)14-4-3-9(12(16)17)10(7-14)13(18)19/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19)
InChIKeyDOMUKUJRXLURGK-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119541022
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97388836
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[4-(azepan-1-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110667085
1-[(2S)-2-phenylmorpholin-4-yl]-2-thiophen-2-ylethanone
CID 51641442

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid (CID 115918355) is 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)Cc2cccs2)CC1C(=O)O.
What is the InChIKey of 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid?
The InChIKey is DOMUKUJRXLURGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-11(6-8-2-1-5-20-8)14-4-3-9(12(16)17)10(7-14)13(18)19/h1-2,5,9-10H,3-4,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid?
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 115918355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).