1 2D Structure

2D Structure

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 Formula	C₁₀H₁₅NO₃
Molecular Weight	197.23 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	197.10519334 g/mol
Monoisotopic Mass	197.10519334 g/mol
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	292
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

CAS 171284-84-7