tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate

C16H25NO4 — CID 19970151

IUPACtert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/C=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6-8H,5,9-12H2,1-4H3/b8-6+
InChIKeyFWYOQAJQNUOUFE-SOFGYWHQSA-N
MW295.38 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate

tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate (PubChem CID 19970151) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
PubChem CID19970151
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/C=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6-8H,5,9-12H2,1-4H3/b8-6+
InChIKeyFWYOQAJQNUOUFE-SOFGYWHQSA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate (CID 19970151) is tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate is CCOC(=O)/C=C/C=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate?
The InChIKey is FWYOQAJQNUOUFE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-20-14(18)8-6-7-13-9-11-17(12-10-13)15(19)21-16(2,3)4/h6-8H,5,9-12H2,1-4H3/b8-6+.
What are the key properties of tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate?
tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-ethoxy-4-oxobut-2-enylidene]piperidine-1-carboxylate is sourced from PubChem (CID 19970151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).