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CAS 1214741-20-4 manufacturers and suppliers on PharmaCompass

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BTUAJNQTKSSATQ-SKDRFNHKSA-N
Also known as: 1214741-20-4, (3r,7ar)-3-(tert-butyl)-7a-vinyldihydropyrrolo[1,2-c]oxazole-1,5(3h,6h)-dione, 3-(1,1-dimethylethyl)-7a-ethenyldihydro-, (3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione, (3r,7ar)-3-(tert-butyl)-7a-vinyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione, (3r,7ar)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3h-pyrrolo[1,2-c][1,3]oxazole-1,5-dione, Schembl15450152
Molecular Formula
C12H17NO3
Molecular Weight
223.27  g/mol
InChI Key
BTUAJNQTKSSATQ-SKDRFNHKSA-N

1 2D Structure

BTUAJNQTKSSATQ-SKDRFNHKSA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,7aR)-3-tert-butyl-7a-ethenyl-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
2.1.2 InChI
InChI=1S/C12H17NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,9H,1,6-7H2,2-4H3/t9-,12+/m1/s1
2.1.3 InChI Key
BTUAJNQTKSSATQ-SKDRFNHKSA-N
2.1.4 Canonical SMILES
CC(C)(C)C1N2C(=O)CCC2(C(=O)O1)C=C
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H]1N2C(=O)CC[C@]2(C(=O)O1)C=C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1214741-20-4

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

3. 3-(1,1-dimethylethyl)-7a-ethenyldihydro-, (3r,7ar)-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

4. (3r,7ar)-3-(tert-butyl)-7a-vinyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

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

6. Schembl15450152

7. Mfcd20040514

8. Zinc215637133

9. Ds-12845

10. Cs-0148050

11. Ft-0771826

12. P12692

13. (3r,7ar)-3-(tert-butyl)-7a-ethenyldihydro-1h,3h-pyrrolo[1,2-c]oxazole-1,5(6h)-dione

2.3 Create Date
2014-09-10
3 Chemical and Physical Properties
Molecular Weight 223.27 g/mol
Molecular Formula C12H17NO3
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass223.12084340 g/mol
Monoisotopic Mass223.12084340 g/mol
Topological Polar Surface Area46.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity369
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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