CAS 1256387-87-7

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2 End Use APIs
18 Related Intermediates

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Also known as: 1256387-87-7, (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]heptane-2-carboxylate, (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, Tert-butyl (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-carboxylate, Schembl2707680, Cs-m3581

Molecular Formula

C₂₄H₃₄BN₃O₄

Molecular Weight

439.4 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 (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-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)-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]heptane-2-carboxylate

3. (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

4. Tert-butyl (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-carboxylate

5. Schembl2707680

6. Cs-m3581

7. Mfcd28386938

8. Akos027254314

9. Akos032949634

10. Zinc203685402

11. 2-azabicyclo[2.2.1]heptane-2-carboxylic Acid, 3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-benzimidazol-2-yl]-, 1,1-dimethylethyl Ester, (1r,3s,4s)-

12. Ac-28974

13. Ds-10372

14. 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

15. F30001

16. 1h-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

17. (1r,3s,4s)-tert-butyl3-(6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

18. (1r,3s,4s)-tert-butyl3-(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

19. 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

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄BN₃O₄
Molecular Weight	439.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	439.2642367 g/mol
Monoisotopic Mass	439.2642367 g/mol
Topological Polar Surface Area	76.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	738
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1