CAS 134795-25-8

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Chemistry

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Also known as: 134795-25-8, 291775-59-2, 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (1r,3s,4s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (3s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid, (1s,3r,4r)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

Molecular Formula

C₁₂H₁₉NO₄

Molecular Weight

241.28 g/mol

InChI Key

IFAMSTPTNRJBRG-UHFFFAOYSA-N

1 2D Structure

CAS 134795-25-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

2.1.2 InChI

InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-8-5-4-7(6-8)9(13)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)

2.1.3 InChI Key

IFAMSTPTNRJBRG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 134795-25-8

2. 291775-59-2

3. 2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

4. (1r,3s,4s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

5. (3s)-n-boc-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

6. (1s,3r,4r)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

7. 869682-22-4

8. Schembl203763

9. (1s,3r,4s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

10. Racemic-(3s)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

11. Bcp26040

12. 2-(tert-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylicacid

13. Mfcd17926552

14. Ab86149

15. Sb15907

16. Sb15908

17. Am803168

18. As-41719

19. Db-063042

20. Cs-0135331

21. Ft-0709571

22. Ft-0773795

23. J-017424

24. 2-(t-butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

25. 2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

26. 2-aza-bicyclo[2.2.1]heptane-2,3-dicarboxylic Acid 2-tert-butyl Ester

27. 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic Acid 2-tert-butyl Ester

28. (1r,3s,4s)-2-(tert-butoxycarbonyl)-2-aza-bicyclo[2.2.1]heptane-3-carboxylic Acid

29. (1r,3s,4s)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic Acid

30. 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylic Acid, 2-(1,1-dimethylethyl) Ester, (1s,3s,4r)-

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₄
Molecular Weight	241.28 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	241.13140809 g/mol
Monoisotopic Mass	241.13140809 g/mol
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	347
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1