SCHEMBL1248461

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 6 Related Intermediates

1 Suppliers
1 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 1192651-49-2, Avibactam impurity 6, (1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, (2s,5r)-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide, 1416134-51-4

Molecular Formula

C₁₄H₁₇N₃O₃

Molecular Weight

275.30 g/mol

InChI Key

HYTSWLKLRKLRHK-NEPJUHHUSA-N

1 2D Structure

SCHEMBL1248461

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

2.1.2 InChI

InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)/t11-,12+/m1/s1

2.1.3 InChI Key

HYTSWLKLRKLRHK-NEPJUHHUSA-N

2.1.4 Canonical SMILES

C1CC(N2CC1N(C2=O)OCC3=CC=CC=C3)C(=O)N

2.1.5 Isomeric SMILES

C1C[C@H](N2C[C@@H]1N(C2=O)OCC3=CC=CC=C3)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1192651-49-2

2. Avibactam Impurity 6

3. (1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

4. (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

5. (2s,5r)-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

6. 1416134-51-4

7. Schembl1248461

8. Ex-a2293c

9. Dtxsid601137941

10. Amy30658

11. Cs-m3244

12. Mfcd29472346

13. Zinc114990116

14. Ac-29298

15. Cs-14919

16. (1r,2s,5r)-7-oxo-6-(phenylmethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

17. (2s ,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo [3 .2.1]octane-2-carboxamide

18. 1,6-diazabicyclo[3.2.1]octane-2-carboxamide, 7-oxo-6-(phenylmethoxy)-, (1r,2s,5r)-

2.3 Create Date

2012-07-23

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇N₃O₃
Molecular Weight	275.30 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	275.12699141 g/mol
Monoisotopic Mass	275.12699141 g/mol
Topological Polar Surface Area	75.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	395
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