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CAS 171284-84-7
Also known as: 171284-84-7, (3r,7as)-3-(tert-butyl)dihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione, (3r,7as)-3-tert-butyl-3,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,5-dione, (3r,7as)-3-tert-butyldihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione, Ec 810-392-2, Chembl397977
Molecular Formula
C10H15NO3
Molecular Weight
197.23  g/mol
InChI Key
XKHXNEYLUYSDJF-IMTBSYHQSA-N

1 2D Structure

CAS 171284-84-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,7aS)-3-tert-butyl-3,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,5-dione
2.1.2 InChI
InChI=1S/C10H15NO3/c1-10(2,3)9-11-6(8(13)14-9)4-5-7(11)12/h6,9H,4-5H2,1-3H3/t6-,9+/m0/s1
2.1.3 InChI Key
XKHXNEYLUYSDJF-IMTBSYHQSA-N
2.1.4 Canonical SMILES
CC(C)(C)C1N2C(CCC2=O)C(=O)O1
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H]1N2[C@@H](CCC2=O)C(=O)O1
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 171284-84-7

2. (3r,7as)-3-(tert-butyl)dihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

3. (3r,7as)-3-tert-butyl-3,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,5-dione

4. (3r,7as)-3-tert-butyldihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione

5. Ec 810-392-2

6. Chembl397977

7. Schembl15450153

8. Dtxsid10451261

9. Mfcd26940122

10. Zinc28708754

11. (3r,7as)-3-tert-butyldihydro-1h-pyrrolo(1,2-c)oxazole-1,5(6h)-dione

12. Akos022172243

13. Cs-0148049

14. (3r,7as)-3-(t-butyl)dihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

15. (3r,7as)-3-tert-butyl Dihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 197.23 g/mol
Molecular Formula C10H15NO3
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass197.10519334 g/mol
Monoisotopic Mass197.10519334 g/mol
Topological Polar Surface Area46.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
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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