74288-40-7

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Also known as: 74288-40-7, Adc-13, P-nitrobenzyl-6-(1-hydroxyethyl)-1-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate, P-nitrobenzyl 6-(1'-hydroxyethyl)-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate, V9j4car06a, P-nitrobenzyl (5r,6s)-6-((1r)-1-hydroxyethyl)-2-oxocarbapenam-3-carboxylate

Molecular Formula

C₁₆H₁₆N₂O₇

Molecular Weight

348.31 g/mol

InChI Key

YBIDYTOJOXKBLO-USLOAXSXSA-N

FDA UNII

V9J4CAR06A

1 2D Structure

74288-40-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

2.1.2 InChI

InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1

2.1.3 InChI Key

YBIDYTOJOXKBLO-USLOAXSXSA-N

2.1.4 Canonical SMILES

CC(C1C2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O

2.1.5 Isomeric SMILES

C[C@H]([C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O

2.2 Other Identifiers

2.2.1 UNII

V9J4CAR06A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 74288-40-7

2. Adc-13

3. P-nitrobenzyl-6-(1-hydroxyethyl)-1-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate

4. P-nitrobenzyl 6-(1'-hydroxyethyl)-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate

5. V9j4car06a

6. P-nitrobenzyl (5r,6s)-6-((1r)-1-hydroxyethyl)-2-oxocarbapenam-3-carboxylate

7. P-nitrobenzyl-6-(1-hydroxyethyl)-1-azabicyclo(3.2.0) Heptane-3,7-dione-2-carboxylate

8. 1-azabicyclo(3.2.0)heptane-2-carboxylic Acid, 6-((1r)-1-hydroxyethyl)-3,7-dioxo-, (4-nitrophenyl)methyl Ester, (5r,6s)-

9. (4-nitrophenyl)methyl (5r,6s)-6-[(1r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

10. 6-(1-hydroxy-ethyl)-3,7-dioxo-1-aza-bicyclo(3.2.0)heptane-2-carboxylic Acid 4-nitro-benzyl Ester

11. 77448-91-0

12. Unii-v9j4car06a

13. Adc13

14. P-nitrobenzyl 6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione-2-carboxylate

15. Adc 13

16. Schembl3902557

17. Dtxsid10225303

18. Act02679

19. Bcp12985

20. Mfcd08458409

21. Akos015950836

22. Ds-2916

23. (5r,6s)-4-nitrobenzyl6-((r)-1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

24. Ac-15432

25. Db-028982

26. Ethene, 1-hloro-1,2,2-rifluoro-, Homopolymer

27. 288n407

28. Q-101437

29. Q27291699

30. 4-nitrobenzyl (5r, 6s)-6-[(1r)-1-hydroxyethyl]-2-oxo-1-carbapenam-3-carboxylate

31. 4-nitrobenzyl (5r, 6s)-6-[(1r)-1-hydroxyethyl]-2oxo-1-carbapenam-3-carboxylate

32. 4-nitrobenzyl (5r,6s)-2-oxo-6-((1r)-1-hydroxyethyl) -1-carbapenam-3-carboxylate

33. 4-nitrobenzyl (5r,6s)-6-((1r)-1-hydroxyethyl) -2-oxo-1-carbapenam-3-carboxylate

34. 4-nitrobenzyl (5r,6s)-6-[(1r)-1-hydroxyethyl]-2-oxo-1-carbapenam-3-carboxylate

35. P-nitrobenzyl (5r, 6s)-6-[(1r)-1-hydroxyethyl]-2-oxo-1-carbapenam-3-carboxylate

36. P-nitrobenzyl (5r,6s)-6-[(1r)-1-hydroxyethyl]-2-oxo-1-carbapenam-3-carboxylate

37. (5beta)-6beta-[(r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid 4-nitrobenzyl Ester

38. (5r, 6s) P-nitrobenzyl 6-[(r)-1-hydroxyethyl]-1-azabicyclo[3.2.0]heptan-3,7-dione-2-carboxylate

39. (5r,6s) P-nitrobenzyl 6-[(r)-1-hydroxyethyl]-1-azabicyclo[3.2.0]heptan-3,7-dione-2-carboxylate

40. 1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(1r)-1-hydroxyethyl]-3,7-dioxo-, (4-nitrophenyl)methyl Ester, (5r,6s)-

41. 4-nitrobenzyl (5r,6s)-3,7-dioxo-6-{(1r)-1-hydroxyethyl}-1-azabicyclo[3.2.0]heptane-2-carboxylate

42. 4-nitrobenzyl (5r,6s)-6-[(1r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

43. 4-nitrobenzyl (5r,6s)-6-[(1r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate, Antibiotic For Culture Media Use O Nly

44. 4-nitrobenzyl (5r,6s)-6-[(r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

45. 6-[(1r)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid (5r,6s)-(4-nitrophenyl)methyl Ester

46. P-nitrobenzyl (5r, 6s)-6-[1-(r)-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

47. P-nitrobenzyl 6-(1 Inverted Exclamation Mark -hydroxyethyl)-azabicyclo(3.2.0)heptane-3,7-dione-2-carboxylate

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆N₂O₇
Molecular Weight	348.31 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	348.09575085 g/mol
Monoisotopic Mass	348.09575085 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	594
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1