tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate

C15H24FNO4 — CID 66561288

IUPACtert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C\C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FNO4/c1-5-20-13(18)12(16)10-11-6-8-17(9-7-11)14(19)21-15(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyXMHZVSAGZLRGBD-ZRDIBKRKSA-N
MW301.36 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate (PubChem CID 66561288) has the molecular formula C15H24FNO4 and a molecular weight of 301.36 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate
PubChem CID66561288
Molecular FormulaC15H24FNO4
Molecular Weight301.36 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C\C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FNO4/c1-5-20-13(18)12(16)10-11-6-8-17(9-7-11)14(19)21-15(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+
InChIKeyXMHZVSAGZLRGBD-ZRDIBKRKSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.05
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)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate (CID 66561288) is tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate is CCOC(=O)/C(F)=C\C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate?
The InChIKey is XMHZVSAGZLRGBD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H24FNO4/c1-5-20-13(18)12(16)10-11-6-8-17(9-7-11)14(19)21-15(2,3)4/h10-11H,5-9H2,1-4H3/b12-10+.
What are the key properties of tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 3.05, 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)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 66561288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).