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2D Structure
Also known as: N-boc-3,4-dehydro-l-proline methyl ester, 873-085-2, 74844-93-2, Methyl n-boc-l-proline-3-ene, (s)-1-tert-butyl 2-methyl 1h-pyrrole-1,2(2h,5h)-dicarboxylate, (s)-2,5-dihydro-pyrrole-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
Molecular Formula
C11H17NO4
Molecular Weight
227.26  g/mol
InChI Key
YDQDZLXTPXNOKO-QMMMGPOBSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
2.1.2 InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h5-6,8H,7H2,1-4H3/t8-/m0/s1
2.1.3 InChI Key
YDQDZLXTPXNOKO-QMMMGPOBSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. N-boc-3,4-dehydro-l-proline Methyl Ester

2. 873-085-2

3. 74844-93-2

4. Methyl N-boc-l-proline-3-ene

5. (s)-1-tert-butyl 2-methyl 1h-pyrrole-1,2(2h,5h)-dicarboxylate

6. (s)-2,5-dihydro-pyrrole-1,2-dicarboxylic Acid 1-tert-butyl Ester 2-methyl Ester

7. Mfcd00080341

8. 1-(tert-butyl) 2-methyl (s)-2,5-dihydro-1h-pyrrole-1,2-dicarboxylate

9. 1-tert-butyl 2-methyl (2s)-2,5-dihydro-1h-pyrrole-1,2-dicarboxylate

10. Mfcd11846998

11. Schembl2559556

12. Dtxsid90439628

13. Ydqdzlxtpxnoko-qmmmgpobsa-n

14. Akos015850999

15. Akos016010241

16. As-38043

17. Sy282830

18. (r)-boc-3,4-dehydro-proline Methyl Ester

19. Db-387644

20. Cs-0099904

21. Methyl (s)-1-boc-2,5-dihydropyrrole-2-carboxylate

22. (s)-1-tert-butyl 2-methyl 1h-pyrrole-1, 2(2h, 5h)-dicarboxylate

23. (s)-1-tert-butyl 2-methyl 1h-pyrrole-1,2(2h, 5h)-dicarboxylate

24. O1-tert-butyl O2-methyl (2s)-2,5-dihydropyrrole-1,2-dicarboxylate

25. (s)-2,5-dihydropyrrole-1,2-dicarboxylic Acid 1-tert-butyl Ester 2-methyl Ester

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 227.26 g/mol
Molecular Formula C11H17NO4
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area55.8
Heavy Atom Count16
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1