(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole

C12H15NO — CID 12842095

IUPAC(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
SMILESc1ccc([C@@H]2C[C@H]3CCCN3O2)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)14-12/h1-3,5-6,11-12H,4,7-9H2/t11-,12+/m1/s1
InChIKeyCUOSZZRUQSSYQJ-NEPJUHHUSA-N
MW189.26 g/mol
LogP2.53
Rot. Bonds1

About (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole

(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole (PubChem CID 12842095) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole.

Molecular Properties

Compound Name(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
PubChem CID12842095
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole
SMILESc1ccc([C@@H]2C[C@H]3CCCN3O2)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)14-12/h1-3,5-6,11-12H,4,7-9H2/t11-,12+/m1/s1
InChIKeyCUOSZZRUQSSYQJ-NEPJUHHUSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The IUPAC name of (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole (CID 12842095) is (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole.
What is the SMILES notation for (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The canonical SMILES for (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole is c1ccc([C@@H]2C[C@H]3CCCN3O2)cc1.
What is the InChIKey of (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
The InChIKey is CUOSZZRUQSSYQJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-9-11-7-4-8-13(11)14-12/h1-3,5-6,11-12H,4,7-9H2/t11-,12+/m1/s1.
What are the key properties of (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole?
(2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole has a molecular weight of 189.26 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-phenyl-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole is sourced from PubChem (CID 12842095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).