CAS 1174020-25-7

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Chemistry

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Also known as: 1174020-25-7, (1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid, (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid, 396731-12-7, Schembl1980962, Schembl16611440

Molecular Formula

C₁₄H₁₆N₂O₄

Molecular Weight

276.29 g/mol

InChI Key

UMHGLONVYIYIOU-NEPJUHHUSA-N

1 2D Structure

CAS 1174020-25-7

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-carboxylic acid

2.1.2 InChI

InChI=1S/C14H16N2O4/c17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18)/t11-,12+/m1/s1

2.1.3 InChI Key

UMHGLONVYIYIOU-NEPJUHHUSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1174020-25-7

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

3. (2s,5r)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

4. 396731-12-7

5. Schembl1980962

6. Schembl16611440

7. Ex-a2293d

8. Cs-m3718

9. Zwb02025

10. Mfcd28502389

11. Zinc98192874

12. Akos030628494

13. As-52864

14. J3.659.874c

15. H11173

16. P15813

17. (2s, 5r)-6-benzyloxy-7-oxo-1, 6-diaza-bicyclo [3.2.1] Octane-2-carboxylic Acid

18. (2s,5r)-6-(benzyloxy)-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carboxylic Acid

19. (2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2alpha-carboxylic Acid

20. (2s,5r)-6-(phenylmethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

21. 1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid, 7-oxo-6-(phenylmethoxy)-, (1r,2s,5r)-

22. Rel-(1r,2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

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

24. Trans-6-benzyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid;(2s,5r)-6-(benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylic Acid

2.3 Create Date

2012-07-23

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₆N₂O₄
Molecular Weight	276.29 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	276.11100700 g/mol
Monoisotopic Mass	276.11100700 g/mol
Topological Polar Surface Area	70.1 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