structure of 3-(Tert-butoxycarbonyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

3-(Tert-butoxycarbonyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

CAS No.: 1000931-22-5
M. Wt: 241.28400
M. Fa: C12H19NO4
InChI Key: FCPFWYVZQPABSN-UHFFFAOYSA-N
Appearance: White Solid

Names and Identifiers of 1000931-22-5

CAS Number

1000931-22-5

EC Number

886-188-2

MDL Number

MFCD09800845

IUPAC Name

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

InChI

InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-12(5-8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)

InChIKey

FCPFWYVZQPABSN-UHFFFAOYSA-N

Canonical SMILES

CC(C)(C)OC(=O)N1CC2CC(C2)(C1)C(=O)O

UNSPSC Code

12352100

Physical and chemical properties of 1000931-22-5

Acidity coefficient

4.53±0.20(Predicted)

Boiling Point

363.3±25.0 °C(Predicted)

Density

1.266±0.06 g/cm3(Predicted)

Exact Mass

241.13100

LogP

1.65600

Molecular Formula

C12H19NO4

Molecular Weight

241.28400

PSA

66.84000

Storage condition

Sealed in dry,Room Temperature

Safety Information of 1000931-22-5

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000931-22-5

3-(Tert-butoxycarbonyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid serves as an important intermediate in organic synthesis and medicinal chemistry. Its applications include:

  • Peptide Synthesis: The tert-butoxycarbonyl group is commonly used as a protecting group in peptide synthesis.
  • Drug Development: Due to its unique structure, it may serve as a scaffold for developing new therapeutic agents targeting specific biological pathways.
  • Chemical Research: It can be utilized in studies exploring new synthetic methodologies or reaction mechanisms involving bicyclic compounds.

Interaction Studies of 1000931-22-5

Interaction studies involving 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid focus on its binding affinity and selectivity towards various biological targets such as enzymes or receptors. Preliminary data suggest that compounds with similar structural motifs may exhibit varying degrees of interaction depending on their functional groups and stereochemistry.

Further research is necessary to comprehensively understand these interactions and their implications for drug design and development.

Physical sample testing spectrum (NMR) of 1000931-22-5

Physical sample testing spectrum (NMR) of 1000931-22-5