(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C17H14N2O3 — CID 1384542

IUPAC(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C17H14N2O3/c20-16-13-14(11-7-3-1-4-8-11)19(12-9-5-2-6-10-12)22-15(13)17(21)18-16/h1-10,13-15H,(H,18,20,21)/t13-,14-,15+/m0/s1
InChIKeyFDRYJBYIRWGIHR-SOUVJXGZSA-N
MW294.31 g/mol
LogP1.82
Rot. Bonds2

About (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 1384542) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID1384542
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1NC(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]12
InChIInChI=1S/C17H14N2O3/c20-16-13-14(11-7-3-1-4-8-11)19(12-9-5-2-6-10-12)22-15(13)17(21)18-16/h1-10,13-15H,(H,18,20,21)/t13-,14-,15+/m0/s1
InChIKeyFDRYJBYIRWGIHR-SOUVJXGZSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aS)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384547
(3S,3aS,6aS)-3-(4-chlorophenyl)-2-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711246
2,3,4,5-tetraphenyl-1,2-oxazolidine
CID 23270967
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27858607
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7101344
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
(3S,3aS,6aS)-5-(4-bromophenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 41066945
(3S,3aR,6aS)-5-(2,6-dimethylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11906805
(1S,5R)-6-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 135285970

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 1384542) is (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1NC(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]12.
What is the InChIKey of (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FDRYJBYIRWGIHR-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H14N2O3/c20-16-13-14(11-7-3-1-4-8-11)19(12-9-5-2-6-10-12)22-15(13)17(21)18-16/h1-10,13-15H,(H,18,20,21)/t13-,14-,15+/m0/s1.
What are the key properties of (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 294.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 1384542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).