CAS 361440-67-7

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Also known as: 361440-67-7, (1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate, Tert-butyl (1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate, (1s,3s,5s)-2-boc-2-azabicyclo[3.1.0]hexane-3-carboxamide, 1523348-12-0, (1s,3s,5s)-2-boc-2-azabicyclo-[3.1.0]hexane-3-carboxamide

Molecular Formula

C₁₁H₁₈N₂O₃

Molecular Weight

226.27 g/mol

InChI Key

VLAGXRRGXCNITB-FXQIFTODSA-N

1 2D Structure

CAS 361440-67-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

2.1.2 InChI

InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1

2.1.3 InChI Key

VLAGXRRGXCNITB-FXQIFTODSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)N1C2CC2CC1C(=O)N

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 361440-67-7

2. (1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

3. Tert-butyl (1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

4. (1s,3s,5s)-2-boc-2-azabicyclo[3.1.0]hexane-3-carboxamide

5. 1523348-12-0

6. (1s,3s,5s)-2-boc-2-azabicyclo-[3.1.0]hexane-3-carboxamide

7. Rel-(1s,3s,5s)-tert-butyl 3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

8. 2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 3-(aminocarbonyl)-, 1,1-dimethylethyl Ester, (1s,3s,5s)-

9. Schembl3508700

10. Dtxsid40679951

11. Mfcd13151933

12. Zinc66348872

13. Akos015901870

14. Ds-1892

15. Ac-24666

16. Da-17981

17. Am20090694

18. Cs-0030786

19. J3.509.417b

20. P19739

21. 440a677

22. W-202501

23. (1s,3s,5s)-2-boc-3-carbamoyl-2-azabicyclo[3.1.0]hexane

24. (1beta,5beta)-3alpha-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid Tert-butyl Ester

25. (1s,3s,5s)-3-(aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 1,1-dimethylethyl Ester

26. (1s,3s,5s)-3-aminocarbonyl-2-azabicyclo[3.1.0]hexane-2-carboxylic Acid, 1,1-dimethylethyl Ester

2.3 Create Date

2011-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₈N₂O₃
Molecular Weight	226.27 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	226.13174244 g/mol
Monoisotopic Mass	226.13174244 g/mol
Topological Polar Surface Area	72.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	335
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