ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate

C17H23NO4S — CID 67899888

IUPACethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)C(C)CN1C(=O)CC(c2ccsc2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-4-22-17(21)12(3)11(2)9-18-15(19)7-14(8-16(18)20)13-5-6-23-10-13/h5-6,10-12,14H,4,7-9H2,1-3H3
InChIKeyZMAPIRFIQHKLNB-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.82
Rot. Bonds6

About ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate

ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate (PubChem CID 67899888) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate
PubChem CID67899888
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate
SMILESCCOC(=O)C(C)C(C)CN1C(=O)CC(c2ccsc2)CC1=O
InChIInChI=1S/C17H23NO4S/c1-4-22-17(21)12(3)11(2)9-18-15(19)7-14(8-16(18)20)13-5-6-23-10-13/h5-6,10-12,14H,4,7-9H2,1-3H3
InChIKeyZMAPIRFIQHKLNB-UHFFFAOYSA-N
XLogP2.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate with MolForge

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Related Compounds

1-(1-Oxo-2-thiophen-2-ylethyl)-4-piperidinecarboxylic acid ethyl ester
CID 670001
Ethyl 4-(2-methoxyethyl)-1-(3-thienylacetyl)piperidine-4-carboxylate
CID 23723315
N-Methyl-N-[(oxan-4-YL)methyl]-2-(thiophen-3-YL)acetamide
CID 91914991
Ethyl 1-[2-(2-thiophen-3-ylacetyl)oxyacetyl]piperidine-4-carboxylate
CID 2334424
Methyl 6-(2-(thiophen-3-yl)acetyl)-6-azaspiro[2.5]octane-1-carboxylate
CID 121021108
Ethyl 2,6-dioxo-1-pentyl-4-thiophen-3-ylpiperidine-3-carboxylate
CID 23184324
Ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate
CID 23184326
Ethyl 4-(2,6-dioxo-4-thiophen-2-ylpiperidin-1-yl)-2-ethylbutanoate
CID 67899571
Ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate
CID 67900163
1-O-tert-butyl 4-O-methyl 4-(thiophen-3-ylmethyl)piperidine-1,4-dicarboxylate
CID 69576738
Ethyl 1-(2-thiopheneacetyl)-3-piperidinylacetate
CID 70028632
Ethyl 1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylate
CID 43404232

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate?
The IUPAC name of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate (CID 67899888) is ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate is CCOC(=O)C(C)C(C)CN1C(=O)CC(c2ccsc2)CC1=O.
What is the InChIKey of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate?
The InChIKey is ZMAPIRFIQHKLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-22-17(21)12(3)11(2)9-18-15(19)7-14(8-16(18)20)13-5-6-23-10-13/h5-6,10-12,14H,4,7-9H2,1-3H3.
What are the key properties of ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate?
ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate is sourced from PubChem (CID 67899888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).