ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate

C16H23NO6S3 — CID 124654746

IUPACethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H23NO6S3/c1-2-23-16(18)12-5-7-17(8-6-12)13-10-25(19,20)11-14(13)26(21,22)15-4-3-9-24-15/h3-4,9,12-14H,2,5-8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyPPDOIFGCJONCFN-ZIAGYGMSSA-N
MW421.56 g/mol
LogP0.96
Rot. Bonds5

About ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate

ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate (PubChem CID 124654746) has the molecular formula C16H23NO6S3 and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
PubChem CID124654746
Molecular FormulaC16H23NO6S3
Molecular Weight421.56 g/mol
Exact Mass421.07
IUPAC Nameethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H23NO6S3/c1-2-23-16(18)12-5-7-17(8-6-12)13-10-25(19,20)11-14(13)26(21,22)15-4-3-9-24-15/h3-4,9,12-14H,2,5-8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyPPDOIFGCJONCFN-ZIAGYGMSSA-N
XLogP0.96
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxamide
CID 20897697
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
ethyl 1-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775349
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
ethyl 1-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxylate
CID 21006662
ethyl 2-[[(3S,4R)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]amino]acetate
CID 21005919
(3S,4R)-3-[4-(2-fluorophenyl)piperazin-1-yl]-4-thiophen-2-ylsulfonylthiolane 1,1-dioxide
CID 20897711
ethyl 1-[(3S)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 31943086
ethyl 1-[2-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901401
1-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 20897767
ethyl 1-[2-(4-fluoro-N-thiophen-2-ylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 30267747
ethyl 1-(thiophen-2-ylmethylcarbamoyl)piperidine-4-carboxylate
CID 47125519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate (CID 124654746) is ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H]2CS(=O)(=O)C[C@H]2S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate?
The InChIKey is PPDOIFGCJONCFN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO6S3/c1-2-23-16(18)12-5-7-17(8-6-12)13-10-25(19,20)11-14(13)26(21,22)15-4-3-9-24-15/h3-4,9,12-14H,2,5-8,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate?
ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3R,4S)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 124654746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).