tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

C13H19NO2 — CID 54206786

IUPACtert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5/h6-7,10-11H,1-5H3
InChIKeyPHVJAWUXVAXPPB-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate

tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (PubChem CID 54206786) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
PubChem CID54206786
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
SMILESCC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO2/c1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5/h6-7,10-11H,1-5H3
InChIKeyPHVJAWUXVAXPPB-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.88
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 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The IUPAC name of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate (CID 54206786) is tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The canonical SMILES for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is CC1=C(C)C2C=CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
The InChIKey is PHVJAWUXVAXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-9(2)11-7-6-10(8)14(11)12(15)16-13(3,4)5/h6-7,10-11H,1-5H3.
What are the key properties of tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate?
tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate is sourced from PubChem (CID 54206786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).