ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate

C18H27NO4 — CID 23565446

IUPACethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2CCCC(C1)C2C/C=C(\C)C(=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-22-17(20)13(3)9-10-16-14-7-6-8-15(16)12-19(11-14)18(21)23-5-2/h5,9,14-16H,2,4,6-8,10-12H2,1,3H3/b13-9+
InChIKeyPQXHJDHGELMVPM-UKTHLTGXSA-N
MW321.42 g/mol
LogP3.51
Rot. Bonds5

About ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 23565446) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID23565446
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nameethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2CCCC(C1)C2C/C=C(\C)C(=O)OCC
InChIInChI=1S/C18H27NO4/c1-4-22-17(20)13(3)9-10-16-14-7-6-8-15(16)12-19(11-14)18(21)23-5-2/h5,9,14-16H,2,4,6-8,10-12H2,1,3H3/b13-9+
InChIKeyPQXHJDHGELMVPM-UKTHLTGXSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.51
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-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 23565446) is ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate is C=COC(=O)N1CC2CCCC(C1)C2C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PQXHJDHGELMVPM-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-22-17(20)13(3)9-10-16-14-7-6-8-15(16)12-19(11-14)18(21)23-5-2/h5,9,14-16H,2,4,6-8,10-12H2,1,3H3/b13-9+.
What are the key properties of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 23565446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).