ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

C12H19NO3 — CID 67270917

IUPACethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C.CCOC(=O)N1CC2CC(=O)C(C2)C1
InChIInChI=1S/C10H15NO3.C2H4/c1-2-14-10(13)11-5-7-3-8(6-11)9(12)4-7;1-2/h7-8H,2-6H2,1H3;1-2H2
InChIKeyHDUVNXUQFDHNTK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds1

About ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 67270917) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID67270917
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESC=C.CCOC(=O)N1CC2CC(=O)C(C2)C1
InChIInChI=1S/C10H15NO3.C2H4/c1-2-14-10(13)11-5-7-3-8(6-11)9(12)4-7;1-2/h7-8H,2-6H2,1H3;1-2H2
InChIKeyHDUVNXUQFDHNTK-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
ethyl 5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 59789428
ethyl (1S,4R)-5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 129379126
ethyl (3S)-3-methyl-4-oxopiperidine-1-carboxylate
CID 34180905
diethyl 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 121013120
ethyl 3-ethyl-5-(methylamino)piperidine-1-carboxylate
CID 83989692
chloromethyl 3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 164660409
ethyl azetidine-1-carboxylate
CID 14088501
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
ethyl 3-ethoxy-4-oxopiperidine-1-carboxylate
CID 15096763
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
ethyl 5-hydroxy-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045601

Frequently Asked Questions

What is the IUPAC name of ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 67270917) is ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate is C=C.CCOC(=O)N1CC2CC(=O)C(C2)C1.
What is the InChIKey of ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is HDUVNXUQFDHNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.C2H4/c1-2-14-10(13)11-5-7-3-8(6-11)9(12)4-7;1-2/h7-8H,2-6H2,1H3;1-2H2.
What are the key properties of ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate?
ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 67270917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).