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Also known as: 1256387-74-2, (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate, 2-azabicyclo[2.2.1]heptane-2-carboxylic acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl ester,(1r,3s,4s)-, Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
Molecular Formula
C18H22BrN3O2
Molecular Weight
392.3  g/mol
InChI Key
IODPTNKFQCJTSI-NVBFEUDRSA-N

CAS 1256387-74-2
1 2D Structure

CAS 1256387-74-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl (1R,3S,4S)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
2.1.2 InChI
InChI=1S/C18H22BrN3O2/c1-18(2,3)24-17(23)22-12-6-4-10(8-12)15(22)16-20-13-7-5-11(19)9-14(13)21-16/h5,7,9-10,12,15H,4,6,8H2,1-3H3,(H,20,21)/t10-,12+,15-/m0/s1
2.1.3 InChI Key
IODPTNKFQCJTSI-NVBFEUDRSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1C2CCC(C2)C1C3=NC4=C(N3)C=C(C=C4)Br
2.1.5 Isomeric SMILES
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C3=NC4=C(N3)C=C(C=C4)Br
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1256387-74-2

2. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

3. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

4. Tert-butyl (1s,2s,4r)-2-(6-bromo-1h-benzimidazol-2-yl)-3-azabicyclo[2.2.1]heptane-3-carboxylate

5. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester,(1r,3s,4s)-

6. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-1,3-benzodiazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

7. Schembl2706598

8. Dtxsid701105995

9. Amy12348

10. Cs-m3715

11. Mfcd28386937

12. Akos032949633

13. Zinc141081066

14. Ac-28972

15. Ds-19151

16. I11839

17. A854742

18. (1r,3 S,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

19. (1r,3s,4s)-3-(6-bromo-1h-benzoimidazole-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylic Acid=tert-butyl Ester

20. (1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-aza-bicyclo[2.2.1]heptane-2-carboxylate;(1r,3s,4s)-tert-butyl 3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

21. (1r,3s,4s)-tert-butyl3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

22. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-(6-bromo-1h-benzimidazol-2-yl)-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

23. Tert-butyl (1r,3s,4s)-3-(6-bromo-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 392.3 g/mol
Molecular Formula C18H22BrN3O2
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass391.08954 g/mol
Monoisotopic Mass391.08954 g/mol
Topological Polar Surface Area58.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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