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tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

  • CAS No. 1251017-66-9

  • Cat. No. CS-0038543
  • Purity≥95%
  • MDL No.MFCD17016735

*For research and further manufacturing use only, not for direct human use.

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate|CS-0038543

Structure of 1251017-66-9

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General Information

  • CAS No. 1251017-66-9
  • Cat. No. CS-0038543
  • Purity ≥95%
  • MDL No. MFCD17016735
  • Storage 4°C, protect from light
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₁₀H₁₈N₂O₂
  • Molecular Weight 198.26
  • Synonym(s) 2-Methyl-2-propanyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
  • SMILES CC(OC(N(C1)C[C@H]2N[C@@H]1C2)=O)(C)C

Description

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is a sterically encumbered, bench-stable heterocyclic scaffold featuring two nitrogen atoms in a rigid bicyclic framework. This configuration enables selective coordination in catalytic systems and facilitates incorporation into constrained molecular architectures for medicinal chemistry applications.

Application

tert-Butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate serves as a conformationally restricted diamine building block, enabling efficient access to constrained piperidine and azabicyclic scaffolds. Its tert-butyl ester group offers bench stability and facile deprotection under mild acidic conditions. The molecule exhibits excellent functional group tolerance and participates reliably in standard coupling reactions, facilitating the synthesis of bioactive heterocycles and medicinal chemistry libraries.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   41.57
  • LogP   0.9676
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   0

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