ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate

C13H13NO2 — CID 11148607

IUPACethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1c1ccccc12
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)14-11-7-8-12(14)10-6-4-3-5-9(10)11/h3-8,11-12H,2H2,1H3/t11-,12+
InChIKeyAYXPKGHZJSAKKK-TXEJJXNPSA-N
MW215.25 g/mol
LogP2.81
Rot. Bonds1

About ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate

ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate (PubChem CID 11148607) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
PubChem CID11148607
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
SMILESCCOC(=O)N1[C@@H]2C=C[C@H]1c1ccccc12
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)14-11-7-8-12(14)10-6-4-3-5-9(10)11/h3-8,11-12H,2H2,1H3/t11-,12+
InChIKeyAYXPKGHZJSAKKK-TXEJJXNPSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The IUPAC name of ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate (CID 11148607) is ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate.
What is the SMILES notation for ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The canonical SMILES for ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate is CCOC(=O)N1[C@@H]2C=C[C@H]1c1ccccc12.
What is the InChIKey of ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The InChIKey is AYXPKGHZJSAKKK-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)14-11-7-8-12(14)10-6-4-3-5-9(10)11/h3-8,11-12H,2H2,1H3/t11-,12+.
What are the key properties of ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate is sourced from PubChem (CID 11148607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).