ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C13H17NO3 — CID 85365495

IUPACethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(C(C)=O)C1CC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)14-10-5-4-6-11(9(2)15)12(14)8-7-10/h3,6,10,12H,1,4-5,7-8H2,2H3
InChIKeyZYNXNCJCUYQDFR-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.41
Rot. Bonds2

About ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 85365495) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nameethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID85365495
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(C(C)=O)C1CC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)14-10-5-4-6-11(9(2)15)12(14)8-7-10/h3,6,10,12H,1,4-5,7-8H2,2H3
InChIKeyZYNXNCJCUYQDFR-UHFFFAOYSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-(t-Butoxycarbonyl)anatoxin a
CID 176516
tert-butyl (2R,5S)-2-(2-oxobutyl)-5-[(E)-5-oxohept-3-enyl]pyrrolidine-1-carboxylate
CID 134849835
N-methylanatoxin A
CID 180113
tert-Butyl (6R)-5-(dimethylcarbamoyl)-9-azabicyclo(4.2.1)non-4-ene-9-carboxylate
CID 180356
tert-Butyl (6R)-5-formyl-9-azabicyclo(4.2.1)on-4-ene-9-carboxylate
CID 180405
9-Azabicyclo[4,2,1]non-2-ene, 2-acetyl-9-methyl-
CID 585760
CID 14408168
CID 14408168
Methyl 2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 139432028
tert-butyl (6S)-2-(6-methoxy-6-oxohexanoyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 139445158
tert-butyl (6S)-2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 145312027
1-[(6S)-9-propan-2-yl-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
CID 153425569
Tert-butyl 2-oxo-9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 172332457

Frequently Asked Questions

What is the IUPAC name of ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 85365495) is ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is C=COC(=O)N1C2CCC=C(C(C)=O)C1CC2.
What is the InChIKey of ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is ZYNXNCJCUYQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)14-10-5-4-6-11(9(2)15)12(14)8-7-10/h3,6,10,12H,1,4-5,7-8H2,2H3.
What are the key properties of ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-acetyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 85365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).