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Also known as: 1214741-19-1, (3r,7ar)-3-(tert-butyl)-1,5-dioxohexahydropyrrolo[1,2-c]oxazole-7a-carbaldehyde, 3-(1,1-dimethylethyl)dihydro-1,5-dioxo-(3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)carboxaldehyde, (3r,7ar)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde, (3r,7ar)-3-(tert-butyl)-1,5-dioxodihydro-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)-carbaldehyde, Schembl15450151
Molecular Formula
C11H15NO4
Molecular Weight
225.24  g/mol
InChI Key
PBHXYYXEZQXDLB-LDYMZIIASA-N

CAS 1214741-19-1
1 2D Structure

CAS 1214741-19-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,7aR)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde
2.1.2 InChI
InChI=1S/C11H15NO4/c1-10(2,3)8-12-7(14)4-5-11(12,6-13)9(15)16-8/h6,8H,4-5H2,1-3H3/t8-,11-/m1/s1
2.1.3 InChI Key
PBHXYYXEZQXDLB-LDYMZIIASA-N
2.1.4 Canonical SMILES
CC(C)(C)C1N2C(=O)CCC2(C(=O)O1)C=O
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(=O)O1)C=O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1214741-19-1

2. (3r,7ar)-3-(tert-butyl)-1,5-dioxohexahydropyrrolo[1,2-c]oxazole-7a-carbaldehyde

3. 3-(1,1-dimethylethyl)dihydro-1,5-dioxo-(3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)carboxaldehyde

4. (3r,7ar)-3-tert-butyl-1,5-dioxo-6,7-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

5. (3r,7ar)-3-(tert-butyl)-1,5-dioxodihydro-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)-carbaldehyde

6. Schembl15450151

7. Dtxsid301116073

8. Mfcd20488025

9. Zinc215637064

10. Cs-w018464

11. Ds-19901

12. F18582

13. A891681

14. (3r,7ar)-3-(tert-butyl)-1,5-dioxohexahydropyrrolo[1,2-c]oxazole-7a-carboxaldehyde

15. (3r,7ar)-3-(tert-butyl)dihydro-1,5-dioxo-1h,3h-pyrrolo[1,2-c]oxazol-7a(5h)-carbaldehyde

16. (3r,7ar)-3-tert-butyl-1,5-dioxo-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

17. (3r,7ar)-3-(1,1-dimethylethyl)dihydro-1,5-dioxo-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)-carboxaldehyde

2.3 Create Date
2014-09-10
3 Chemical and Physical Properties
Molecular Weight 225.24 g/mol
Molecular Formula C11H15NO4
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass225.10010796 g/mol
Monoisotopic Mass225.10010796 g/mol
Topological Polar Surface Area63.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity371
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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