CAS 1007882-59-8

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Also known as: 1007882-59-8, (s)-tert-butyl 2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Tert-butyl (2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Tert-butyl (2s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, (s)-tert-butyl 2-[5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate, Schembl45280

Molecular Formula

C₁₂H₁₈BrN₃O₂

Molecular Weight

316.19 g/mol

InChI Key

GAZHEEFWONCMGH-QMMMGPOBSA-N

1 2D Structure

CAS 1007882-59-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m0/s1

2.1.3 InChI Key

GAZHEEFWONCMGH-QMMMGPOBSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1CCCC1C2=NC=C(N2)Br

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1007882-59-8

2. (s)-tert-butyl 2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

3. Tert-butyl (2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

4. Tert-butyl (2s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

5. (s)-tert-butyl 2-[5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

6. Schembl45280

7. Dtxsid00717969

8. Amy21719

9. Cs-m3324

10. (s)-tert-butyl2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

11. Mfcd20924734

12. Zinc71973771

13. Akos037644346

14. 1-pyrrolidinecarboxylic Acid, 2-(5-bromo-1h-imidazol-2-yl)-, 1,1-dimethylethyl Ester, (2s)-

15. Ac-31316

16. As-51527

17. P12876

18. A855523

19. 1-boc-(2s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine

20. (5)-tert-butyl 2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

21. (s)-tert-butyl 2- (4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

22. Tert-butyl (s)-2-(4-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

23. (s)2-(4-bromo-1h-imidazol-2-yl)-pyrrolidine-1-carboxylic Acid Tert-butyl Ester

24. Tert-butyl (s)-2-(5-bromo-1h-imidazol-2-yl)pyrrolidine-1-carboxylate

2.3 Create Date

2012-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈BrN₃O₂
Molecular Weight	316.19 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	315.05824 g/mol
Monoisotopic Mass	315.05824 g/mol
Topological Polar Surface Area	58.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	319
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1