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 Formula	C₁₁H₁₅NO₄
Molecular Weight	225.24 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	225.10010796 g/mol
Monoisotopic Mass	225.10010796 g/mol
Topological Polar Surface Area	63.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	371
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

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