ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate

C15H20FNO4 — CID 23565450

IUPACethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2CCCC(C1)C2=C(F)C(=O)OCC
InChIInChI=1S/C15H20FNO4/c1-3-20-14(18)13(16)12-10-6-5-7-11(12)9-17(8-10)15(19)21-4-2/h4,10-11H,2-3,5-9H2,1H3
InChIKeyYPZXHGLYDCPTHI-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.79
Rot. Bonds3

About ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 23565450) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID23565450
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Nameethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2CCCC(C1)C2=C(F)C(=O)OCC
InChIInChI=1S/C15H20FNO4/c1-3-20-14(18)13(16)12-10-6-5-7-11(12)9-17(8-10)15(19)21-4-2/h4,10-11H,2-3,5-9H2,1H3
InChIKeyYPZXHGLYDCPTHI-UHFFFAOYSA-N
XLogP2.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 23565450) is ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate is C=COC(=O)N1CC2CCCC(C1)C2=C(F)C(=O)OCC.
What is the InChIKey of ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is YPZXHGLYDCPTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-3-20-14(18)13(16)12-10-6-5-7-11(12)9-17(8-10)15(19)21-4-2/h4,10-11H,2-3,5-9H2,1H3.
What are the key properties of ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 9-(2-ethoxy-1-fluoro-2-oxoethylidene)-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 23565450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).