tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate

C15H17NO2 — CID 12589047

IUPACtert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1c1ccccc12
InChIInChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9,12-13H,1-3H3
InChIKeyKTZZRAGNIAZODS-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.59
Rot. Bonds

About tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate

tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate (PubChem CID 12589047) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
PubChem CID12589047
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nametert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1c1ccccc12
InChIInChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9,12-13H,1-3H3
InChIKeyKTZZRAGNIAZODS-UHFFFAOYSA-N
XLogP3.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.59
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 tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate (CID 12589047) is tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1c1ccccc12.
What is the InChIKey of tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
The InChIKey is KTZZRAGNIAZODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)16-12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9,12-13H,1-3H3.
What are the key properties of tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate?
tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate is sourced from PubChem (CID 12589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).