3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

C12H15NO — CID 4505071

IUPAC3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESc1ccc(C2OCC3CCCN32)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-13-8-4-7-11(13)9-14-12/h1-3,5-6,11-12H,4,7-9H2
InChIKeyAOLLZHKULGBOIN-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.18
Rot. Bonds1

About 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole

3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (PubChem CID 4505071) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
PubChem CID4505071
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole
SMILESc1ccc(C2OCC3CCCN32)cc1
InChIInChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-13-8-4-7-11(13)9-14-12/h1-3,5-6,11-12H,4,7-9H2
InChIKeyAOLLZHKULGBOIN-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole (CID 4505071) is 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is c1ccc(C2OCC3CCCN32)cc1.
What is the InChIKey of 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
The InChIKey is AOLLZHKULGBOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-5-10(6-3-1)12-13-8-4-7-11(13)9-14-12/h1-3,5-6,11-12H,4,7-9H2.
What are the key properties of 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole?
3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole has a molecular weight of 189.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 4505071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).