tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate

C12H18N4O2 — CID 154982741

IUPACtert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CCC1(CN=[N+]=[N-])CC2
InChIInChI=1S/C12H18N4O2/c1-11(2,3)18-10(17)16-9-4-6-12(16,7-5-9)8-14-15-13/h4H,5-8H2,1-3H3
InChIKeyFXDOTXVZCMCWNJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate

tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate (PubChem CID 154982741) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate
PubChem CID154982741
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CCC1(CN=[N+]=[N-])CC2
InChIInChI=1S/C12H18N4O2/c1-11(2,3)18-10(17)16-9-4-6-12(16,7-5-9)8-14-15-13/h4H,5-8H2,1-3H3
InChIKeyFXDOTXVZCMCWNJ-UHFFFAOYSA-N
XLogP3.35
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate?
The IUPAC name of tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate (CID 154982741) is tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate?
The canonical SMILES for tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate is CC(C)(C)OC(=O)N1C2=CCC1(CN=[N+]=[N-])CC2.
What is the InChIKey of tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate?
The InChIKey is FXDOTXVZCMCWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-11(2,3)18-10(17)16-9-4-6-12(16,7-5-9)8-14-15-13/h4H,5-8H2,1-3H3.
What are the key properties of tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate?
tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azidomethyl)-7-azabicyclo[2.2.1]hept-1-ene-7-carboxylate is sourced from PubChem (CID 154982741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).