tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate

C16H19NO2 — CID 164900469

IUPACtert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate
SMILESCc1ccc2c(c1)C1C=CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-10-5-6-11-12(9-10)14-8-7-13(11)17(14)15(18)19-16(2,3)4/h5-9,13-14H,1-4H3
InChIKeyCMNLHNPMALABIS-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.90
Rot. Bonds

About tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate

tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate (PubChem CID 164900469) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate
PubChem CID164900469
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate
SMILESCc1ccc2c(c1)C1C=CC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-10-5-6-11-12(9-10)14-8-7-13(11)17(14)15(18)19-16(2,3)4/h5-9,13-14H,1-4H3
InChIKeyCMNLHNPMALABIS-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.90
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 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate (CID 164900469) is tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate is Cc1ccc2c(c1)C1C=CC2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate?
The InChIKey is CMNLHNPMALABIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-5-6-11-12(9-10)14-8-7-13(11)17(14)15(18)19-16(2,3)4/h5-9,13-14H,1-4H3.
What are the key properties of tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate?
tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene-11-carboxylate is sourced from PubChem (CID 164900469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).