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CAS 1256387-87-7
PharmaCompass
CAS 1256387-87-7
Also known as: 1256387-87-7, (1r,3s,4s)-tert-butyl 3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate, (1r,3s,4s)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid 1,1-dimethylethyl ester, Ak204688, Schembl2707680, Cs-m3581
Molecular Formula
C24H34BN3O4
Molecular Weight
439.363  g/mol
InChI Key
MYPUONINDNZBTH-GMBSWORKSA-N

1 2D Structure

CAS 1256387-87-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl (1S,2S,4R)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-3-azabicyclo[2.2.1]heptane-3-carboxylate
2.1.2 InChI
InChI=1S/C24H34BN3O4/c1-22(2,3)30-21(29)28-16-10-8-14(12-16)19(28)20-26-17-11-9-15(13-18(17)27-20)25-31-23(4,5)24(6,7)32-25/h9,11,13-14,16,19H,8,10,12H2,1-7H3,(H,26,27)/t14-,16+,19-/m0/s1
2.1.3 InChI Key
MYPUONINDNZBTH-GMBSWORKSA-N
2.1.4 Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)C4C5CCC(C5)N4C(=O)OC(C)(C)C
2.1.5 Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=C(N3)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1256387-87-7

2. (1r,3s,4s)-tert-butyl 3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

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

4. Ak204688

5. Schembl2707680

6. Cs-m3581

7. Mfcd28386938

8. Akos027254314

9. Akos032949634

10. Zinc203685402

11. Acn-050796

12. Cm14174

13. Ds-10372

14. Bg01146981

15. A1-03228

16. Tert-butyl (1r,3s,4s)-3-(6-(4,4,5,5-tetramethyl

17. 1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

18. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

19. (1r,3s,4s)-2-tert-butyl-3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]hept

20. (2-((1r,3s,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptan-3-yl)-1h-benzo[d]imidazol-6-yl)boronic Acid Pinacol Ester

21. 3-{6-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-1h-benzoimidazol-2-yl}-2-aza-bicyclo[2.2.1]heptane-2-carboxylic Acid Tert-butyl Ester

22. Tert-butyl (1r,3s,4s)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3h-1,3-benzodiazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

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

24. Tert-butyl (1s,2s,4r)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-3-azabicyclo[2.2.1]heptane-3-carboxylate

2.3 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 439.363 g/mol
Molecular Formula C24H34BN3O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass439.264 g/mol
Monoisotopic Mass439.264 g/mol
Topological Polar Surface Area76.7 A^2
Heavy Atom Count32
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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