(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C21H16N2O4 — CID 986941

IUPAC(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H16N2O4/c24-20-17-18(16-12-7-13-26-16)23(15-10-5-2-6-11-15)27-19(17)21(25)22(20)14-8-3-1-4-9-14/h1-13,17-19H/t17-,18-,19+/m0/s1
InChIKeyNRGSUXPIXSRJFZ-GBESFXJTSA-N
MW360.37 g/mol
LogP3.33
Rot. Bonds3

About (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 986941) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID986941
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H16N2O4/c24-20-17-18(16-12-7-13-26-16)23(15-10-5-2-6-11-15)27-19(17)21(25)22(20)14-8-3-1-4-9-14/h1-13,17-19H/t17-,18-,19+/m0/s1
InChIKeyNRGSUXPIXSRJFZ-GBESFXJTSA-N
XLogP3.33
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

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Related Compounds

3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2865812
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6970358
3-(furan-2-yl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2866427
(3S,3aS,6aR)-3-(furan-2-yl)-5-(4-morpholin-4-ylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131615
(3R,3aR,6aR)-3-(furan-2-yl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707752
(3S,3aS,6aS)-3-(furan-2-yl)-2-(2-methylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131713
(3R,3aR,6aS)-3-(furan-2-yl)-2-methyl-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 46901200
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6983881
(3R,3aS,6aR)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118670
(3R,3aR,6aS)-2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7408003
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083
(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551798

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 986941) is (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccco2)C(=O)N1c1ccccc1.
What is the InChIKey of (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NRGSUXPIXSRJFZ-GBESFXJTSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-20-17-18(16-12-7-13-26-16)23(15-10-5-2-6-11-15)27-19(17)21(25)22(20)14-8-3-1-4-9-14/h1-13,17-19H/t17-,18-,19+/m0/s1.
What are the key properties of (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 360.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).