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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

CAS 171284-84-7
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

BUILDING BLOCK

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