tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C17H23BrN2O2 — CID 129115771

IUPACtert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-11-14-8-9-15(20)10-19(14)13-6-4-12(18)5-7-13/h4-7,14-15H,8-11H2,1-3H3
InChIKeyLDRQAJXMYOUQBV-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 129115771) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID129115771
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Nametert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN2c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-11-14-8-9-15(20)10-19(14)13-6-4-12(18)5-7-13/h4-7,14-15H,8-11H2,1-3H3
InChIKeyLDRQAJXMYOUQBV-UHFFFAOYSA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 129115771) is tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN2c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is LDRQAJXMYOUQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-17(2,3)22-16(21)20-11-14-8-9-15(20)10-19(14)13-6-4-12(18)5-7-13/h4-7,14-15H,8-11H2,1-3H3.
What are the key properties of tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-bromophenyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 129115771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).