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CAS 1214741-19-1
PharmaCompass
CAS 1214741-19-1
Also known as: 1214741-19-1, 3-(1,1-dimethylethyl)dihydro-1,5-dioxo-(3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)carboxaldehyde, Schembl15450151, Molport-044-561-007, Akos030633018, Zinc215637064
Molecular Formula
C11H15NO4
Molecular Weight
225.244  g/mol
InChI Key
PBHXYYXEZQXDLB-LDYMZIIASA-N

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

3. Schembl15450151

4. Molport-044-561-007

5. Akos030633018

6. Zinc215637064

7. Ds-19901

8. Db-061915

9. Ft-0770968

10. (3r,7ar)-3-(tert-butyl)-1,5-dioxodihydro-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)-carbaldehyde

11. (3r,7ar)-3-(tert-butyl)-1,5-dioxohexahydropyrrolo[1,2-c]oxazole-7a-carbaldehyde

12. (3r,7ar)-3-(tert-butyl)dihydro-1,5-dioxo-1h,3h-pyrrolo[1,2-c]oxazol-7a(5h)-carbaldehyde

13. (3r,7ar)-3-tert-butyl-1,5-dioxo-hexahydropyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

14. (3r,7ar)-3-tert-butyl-1,5-dioxo-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-7a-carbaldehyde

15. 3-(1,1-dimethylethyl)dihydro-1,5-dioxo-(3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-7a(5h)-carboxaldehyde

2.3 Create Date
2014-09-10
3 Chemical and Physical Properties
Molecular Weight 225.244 g/mol
Molecular Formula C11H15NO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass225.1 g/mol
Monoisotopic Mass225.1 g/mol
Topological Polar Surface Area63.7 A^2
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
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