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

C19H29NO4 — CID 59039749

IUPACethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2C(C)CC(C)C(C1)C2CC=CC(=O)OCC
InChIInChI=1S/C19H29NO4/c1-5-23-18(21)9-7-8-15-16-11-20(19(22)24-6-2)12-17(15)14(4)10-13(16)3/h6-7,9,13-17H,2,5,8,10-12H2,1,3-4H3
InChIKeyGTMQMADHUNHKSA-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.62
Rot. Bonds5

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

ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 59039749) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID59039749
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nameethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=COC(=O)N1CC2C(C)CC(C)C(C1)C2CC=CC(=O)OCC
InChIInChI=1S/C19H29NO4/c1-5-23-18(21)9-7-8-15-16-11-20(19(22)24-6-2)12-17(15)14(4)10-13(16)3/h6-7,9,13-17H,2,5,8,10-12H2,1,3-4H3
InChIKeyGTMQMADHUNHKSA-UHFFFAOYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.62
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-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 59039749) is ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethenyl 9-(4-ethoxy-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)C2CC=CC(=O)OCC.
What is the InChIKey of ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is GTMQMADHUNHKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-23-18(21)9-7-8-15-16-11-20(19(22)24-6-2)12-17(15)14(4)10-13(16)3/h6-7,9,13-17H,2,5,8,10-12H2,1,3-4H3.
What are the key properties of ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 335.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 9-(4-ethoxy-4-oxobut-2-enyl)-6,8-dimethyl-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 59039749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).