1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

2.1.2 InChI

InChI=1S/C17H28N4O5/c1-17(2,3)26-16(24)19-8-6-11(7-9-19)18-14(22)13-5-4-12-10-20(13)15(23)21(12)25/h11-13,25H,4-10H2,1-3H3,(H,18,22)/t12-,13+/m1/s1

2.1.3 InChI Key

SXKJDJFTBGADNS-OLZOCXBDSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1174020-64-4

2. 1,1-dimethylethyl 4-((((1r,2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo(3.2.1)oct-2-yl)carbonyl)amino)-1-piperidinecarboxylate

3. Tert-butyl 4-((1r,2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamido)piperidine-1-carboxylate

4. 1-piperidinecarboxylic Acid, 4-[[[(1r,2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl]amino]-, 1,1-dimethylethyl Ester

5. Tert-butyl 4-[[(2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

6. Schembl3726918

7. Schembl16562178

8. Sxkjdjftbgadns-olzocxbdsa-n

9. Dtxsid401104900

10. Akos030632896

11. Ds-19678

12. Cs-0016581

13. C71556

14. Tert-butyl 4-({[(2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]oct-2-yl]carbonyl}amino)piperidine-1-carboxylate

15. Tert-butyl 4-[(2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-amido]piperidine-1-carboxylate

16. Tert-butyl4-((1r,2s,5r)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamido)piperidine-1-carboxylate

2.3 Create Date

2010-05-03

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₈N₄O₅
Molecular Weight	368.4 g/mol
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	102
Heavy Atom Count	26
Formal Charge	0
Complexity	582
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 1174020-64-4