ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

C13H21NO3 — CID 67271280

IUPACethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=C.CCOC(=O)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H17NO3.C2H4/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8;1-2/h8-9H,2-7H2,1H3;1-2H2
InChIKeyHHZDZBCOHWIXKR-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.25
Rot. Bonds1

About ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 67271280) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID67271280
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESC=C.CCOC(=O)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H17NO3.C2H4/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8;1-2/h8-9H,2-7H2,1H3;1-2H2
InChIKeyHHZDZBCOHWIXKR-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate (CID 67271280) is ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is C=C.CCOC(=O)N1CC2CC(=O)CC(C2)C1.
What is the InChIKey of ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is HHZDZBCOHWIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.C2H4/c1-2-15-11(14)12-6-8-3-9(7-12)5-10(13)4-8;1-2/h8-9H,2-7H2,1H3;1-2H2.
What are the key properties of ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate?
ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 67271280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).