ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate

C17H23NO4S — CID 23184326

IUPACethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CC(C)CC)C(=O)CC1c1ccsc1
InChIInChI=1S/C17H23NO4S/c1-4-11(3)9-18-14(19)8-13(12-6-7-23-10-12)15(16(18)20)17(21)22-5-2/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3
InChIKeyXTDWZDJUMFBQNN-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.82
Rot. Bonds6

About ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate

ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate (PubChem CID 23184326) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate
PubChem CID23184326
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)N(CC(C)CC)C(=O)CC1c1ccsc1
InChIInChI=1S/C17H23NO4S/c1-4-11(3)9-18-14(19)8-13(12-6-7-23-10-12)15(16(18)20)17(21)22-5-2/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3
InChIKeyXTDWZDJUMFBQNN-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Methyl 6-(2-(thiophen-3-yl)acetyl)-6-azaspiro[2.5]octane-1-carboxylate
CID 121021108
Ethyl 1-(2-thiopheneacetyl)-4-methyl-3-piperidinecarboxylate
CID 18760279
Ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate
CID 23184323
Ethyl 2,6-dioxo-1-pentyl-4-thiophen-3-ylpiperidine-3-carboxylate
CID 23184324
Ethyl 2,6-dioxo-1-pentyl-4-thiophen-2-ylpiperidine-3-carboxylate
CID 23184325
Ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2,3-dimethylbutanoate
CID 67899888
Ethyl 4-(2,6-dioxo-4-thiophen-3-ylpiperidin-1-yl)-2-ethylbutanoate
CID 67900163
Ethyl 1-(2-thiophen-3-ylacetyl)piperidine-3-carboxylate
CID 43404472
Ethyl 1-(3-thiophen-3-ylpropanoyl)piperidine-3-carboxylate
CID 45795502
Ethyl 1-(3-thiophen-3-ylpropanoyl)piperidine-4-carboxylate
CID 45843217
Ethyl 1-(2-thiophen-3-ylethyl)piperidine-3-carboxylate
CID 64086026
3-(3-Methoxypropyl)-1-[3-(3-thienyl)propanoyl]piperidine-3-carboxylic acid
CID 70743046

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate (CID 23184326) is ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate is CCOC(=O)C1C(=O)N(CC(C)CC)C(=O)CC1c1ccsc1.
What is the InChIKey of ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate?
The InChIKey is XTDWZDJUMFBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-11(3)9-18-14(19)8-13(12-6-7-23-10-12)15(16(18)20)17(21)22-5-2/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate?
ethyl 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate 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 1-(2-methylbutyl)-2,6-dioxo-4-thiophen-3-ylpiperidine-3-carboxylate is sourced from PubChem (CID 23184326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).