Benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-carboxylate - CAS 370881-43-9
Catalog: |
BB073924 |
Product Name: |
Benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-carboxylate |
CAS: |
370881-43-9 |
Synonyms: |
(1S,5S)-3,6-Diazabicyclo[3.2.0]heptane-3-carboxylic Acid Benzyl Ester; Benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate |
IUPAC Name: | benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate |
Description: | Benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-carboxylate is a reagent used in the synthesis of 3,6-diazabicyclo[3.2.0]heptanes; selective α4β2 nicotine acetylcholine receptor agonists. |
Molecular Weight: | 232.28 |
Molecular Formula: | C13H16N2O2 |
Canonical SMILES: | C1C2CN(CC2N1)C(=O)OCC3=CC=CC=C3 |
InChI: | InChI=1S/C13H16N2O2/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12+/m0/s1 |
InChI Key: | BCONCMOUSFKNCK-NWDGAFQWSA-N |
References: | Ji, J., et al. J. Med. Chem., 50, 5493 (2007). |
Complexity: | 289 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.121177757 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.121177757 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 41.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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