BTUAJNQTKSSATQ-SKDRFNHKSA-N

1 2D Structure

2D Structure

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 Formula	C₁₂H₁₇NO₃
Molecular Weight	223.27 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	223.12084340 g/mol
Monoisotopic Mass	223.12084340 g/mol
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	369
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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