ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate

C16H21NO4S — CID 23184323

IUPACethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O
InChIInChI=1S/C16H21NO4S/c1-3-5-8-17-13(18)10-11(12-7-6-9-22-12)14(15(17)19)16(20)21-4-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyCWFJUWHRHVZMMJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.57
Rot. Bonds6

About ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate

ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate (PubChem CID 23184323) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate
PubChem CID23184323
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Nameethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate
SMILESCCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O
InChIInChI=1S/C16H21NO4S/c1-3-5-8-17-13(18)10-11(12-7-6-9-22-12)14(15(17)19)16(20)21-4-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyCWFJUWHRHVZMMJ-UHFFFAOYSA-N
XLogP2.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate (CID 23184323) is ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate is CCCCN1C(=O)CC(c2cccs2)C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate?
The InChIKey is CWFJUWHRHVZMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-5-8-17-13(18)10-11(12-7-6-9-22-12)14(15(17)19)16(20)21-4-2/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate?
ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2,6-dioxo-4-thiophen-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 23184323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).