ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

C20H31NO4 — CID 23565445

IUPACethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2C(C)CC(C)C(C1)C2C/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H31NO4/c1-6-24-19(22)13(3)8-9-16-17-11-21(20(23)25-7-2)12-18(16)15(5)10-14(17)4/h7-8,14-18H,2,6,9-12H2,1,3-5H3/b13-8+
InChIKeyYOIQTYYHTSJHAK-MDWZMJQESA-N
MW349.47 g/mol
LogP4.01
Rot. Bonds5

About ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 23565445) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID23565445
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nameethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2C(C)CC(C)C(C1)C2C/C=C(\C)C(=O)OCC
InChIInChI=1S/C20H31NO4/c1-6-24-19(22)13(3)8-9-16-17-11-21(20(23)25-7-2)12-18(16)15(5)10-14(17)4/h7-8,14-18H,2,6,9-12H2,1,3-5H3/b13-8+
InChIKeyYOIQTYYHTSJHAK-MDWZMJQESA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.01
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]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 23565445) is ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-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]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is C=COC(=O)N1CC2C(C)CC(C)C(C1)C2C/C=C(\C)C(=O)OCC.
What is the InChIKey of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is YOIQTYYHTSJHAK-MDWZMJQESA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-24-19(22)13(3)8-9-16-17-11-21(20(23)25-7-2)12-18(16)15(5)10-14(17)4/h7-8,14-18H,2,6,9-12H2,1,3-5H3/b13-8+.
What are the key properties of ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethenyl 9-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 349.47 g/mol, XLogP of 4.01, 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]-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 23565445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).