CAS 137391-68-5

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Also known as: 137391-68-5, (4-nitrophenyl)methyl (4r)-2-diazo-4-[(2r,3s)-3-[(1r)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate, 2-azetidinebutanoic-alpha-14c acid, alpha-diazo-3-(1-hydroxyethyl)-gamma-methyl-beta,4-dioxo-, (4-nitrophenyl)methyl ester, [2r-[2alpha(r*),3beta(r*)]]- (9ci), (3s,4r)-3-[(1r)-1-hydroxyethyl]-4-[(1r)-1-methyl-3-diazo-3-(p-nitrobenzyloxycarbonyl)-2-oxopropyl]az, (3s,4r)-3-[(1r)-1-hydroxyethyl]-4-[(1r)-1-methyl-3-diazo-3-(p-nitrobenzyloxycarbonyl)-2-oxopropyl]azetidin-2-one, (r)-4-nitrobenzyl 2-diazo-4-((2r,3s)-3-((r)-1-hydroxy-ethyl)-4-oxoazetidin-2-yl)-3-oxopentanoate

Molecular Formula

C₁₇H₁₈N₄O₇

Molecular Weight

390.3 g/mol

InChI Key

FDXUXRZSNNSUGD-NRMKKVEVSA-N

1 2D Structure

CAS 137391-68-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl (4R)-2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

2.1.2 InChI

InChI=1S/C17H18N4O7/c1-8(13-12(9(2)22)16(24)19-13)15(23)14(20-18)17(25)28-7-10-3-5-11(6-4-10)21(26)27/h3-6,8-9,12-13,22H,7H2,1-2H3,(H,19,24)/t8-,9-,12-,13-/m1/s1

2.1.3 InChI Key

FDXUXRZSNNSUGD-NRMKKVEVSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 137391-68-5

2. (4-nitrophenyl)methyl (4r)-2-diazo-4-[(2r,3s)-3-[(1r)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

3. 2-azetidinebutanoic-alpha-14c Acid, Alpha-diazo-3-(1-hydroxyethyl)-gamma-methyl-beta,4-dioxo-, (4-nitrophenyl)methyl Ester, [2r-[2alpha(r*),3beta(r*)]]- (9ci)

4. (3s,4r)-3-[(1r)-1-hydroxyethyl]-4-[(1r)-1-methyl-3-diazo-3-(p-nitrobenzyloxycarbonyl)-2-oxopropyl]az

5. (3s,4r)-3-[(1r)-1-hydroxyethyl]-4-[(1r)-1-methyl-3-diazo-3-(p-nitrobenzyloxycarbonyl)-2-oxopropyl]azetidin-2-one

6. (r)-4-nitrobenzyl 2-diazo-4-((2r,3s)-3-((r)-1-hydroxy-ethyl)-4-oxoazetidin-2-yl)-3-oxopentanoate

7. Schembl306132

8. Dtxsid10720045

9. Fdxuxrzsnnsugd-nrmkkvevsa-n

10. Akos016005347

11. Fh38865

12. F71147

13. 2-azetidinebutanoic-

14. A-14c Acid,

15. A-diazo-3-(1-hydroxyethyl)-

16. A-methyl-

17. A,4-dioxo-, (4-nitrophenyl)methyl Ester, [2r-[2

18. A(r*),3

19. A(r*)]]- (9ci)

20. 2-azetidinebutanoic-a-14c Acid,a-diazo-3-(1-hydroxyethyl)-g-methyl-b,4-dioxo-,(4-nitrophenyl)methyl Ester,[2r-[2a(r*),3b(r*)]]-(9ci)

21. 4-nitrobenzyl (4r)-2-diazo-4-[(2r, 3s)-3-{(1r)-1-hydroxyethyl}-4-oxoazetidin-2-yl]-3-oxopentanoate

22. 4-nitrobenzyl (4r)-2-diazo-4-[(2r,3s)-3-{(1r)-1-hydroxyethyl}-4-oxoazetidin-2-yl]-3-oxopentanoate

23. 4-nitrobenzyl (4r)-2-diazo-4-[(2r,3s)-3-{(1r)-1-hydroxyethyl}-4-oxoazetidin-2-yl]3-oxopentanoate

24. 4-nitrobenzyl (4r)-2diazo-4[(2r,3s)-3-{(1r)-1-hydroxyethyl}-4-oxoazetidin-2-yl]3-oxopentanoate

2.3 Create Date

2012-06-13

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈N₄O₇
Molecular Weight	390.3 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	141
Heavy Atom Count	28
Formal Charge	0
Complexity	705
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1