2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one

C16H19NO4S — CID 133121900

IUPAC2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one
SMILESO=C1CCC(c2cccs2)=C1CC(=O)N1CC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H19NO4S/c18-12-4-3-10(15-2-1-7-22-15)11(12)8-16(21)17-6-5-13(19)14(20)9-17/h1-2,7,13-14,19-20H,3-6,8-9H2/t13-,14-/m1/s1
InChIKeyGBYIJWAJJVNNNM-ZIAGYGMSSA-N
MW321.40 g/mol
LogP1.21
Rot. Bonds3

About 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one

2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one (PubChem CID 133121900) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one
PubChem CID133121900
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one
SMILESO=C1CCC(c2cccs2)=C1CC(=O)N1CC[C@@H](O)[C@H](O)C1
InChIInChI=1S/C16H19NO4S/c18-12-4-3-10(15-2-1-7-22-15)11(12)8-16(21)17-6-5-13(19)14(20)9-17/h1-2,7,13-14,19-20H,3-6,8-9H2/t13-,14-/m1/s1
InChIKeyGBYIJWAJJVNNNM-ZIAGYGMSSA-N
XLogP1.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one with MolForge

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Related Compounds

(5S)-7-methyl-2-[2-(5-oxo-2-thiophen-2-ylcyclopenten-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 95200464
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 106672042
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 119412834
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 62372363
1-[(3R)-3-aminopyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119411974
(3S)-1-(2-thiophen-2-ylacetyl)pyrrolidine-3-carboxylic acid
CID 94917211
1-(2-thiophen-2-ylacetyl)piperidine-3,4-dicarboxylic acid
CID 115918355
N-(4-methyl-1-pentan-3-ylpyrazol-5-yl)-2-(5-oxo-2-thiophen-2-ylcyclopenten-1-yl)acetamide
CID 46985249
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
CID 119485358
N-[(3R,4R)-3-hydroxy-1-(2-thiophen-2-ylacetyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 70765396
2-(2-amino-4-thiophen-2-yl-1,3-thiazol-5-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 28714175
N-(2-aminoethyl)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxamide;dihydrochloride
CID 119481880

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one?
The IUPAC name of 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one (CID 133121900) is 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one.
What is the SMILES notation for 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one?
The canonical SMILES for 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one is O=C1CCC(c2cccs2)=C1CC(=O)N1CC[C@@H](O)[C@H](O)C1.
What is the InChIKey of 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one?
The InChIKey is GBYIJWAJJVNNNM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19NO4S/c18-12-4-3-10(15-2-1-7-22-15)11(12)8-16(21)17-6-5-13(19)14(20)9-17/h1-2,7,13-14,19-20H,3-6,8-9H2/t13-,14-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one?
2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one has a molecular weight of 321.40 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-2-oxoethyl]-3-thiophen-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 133121900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).