(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

C16H14N2O4 — CID 46901200

IUPAC(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
SMILESCN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C16H14N2O4/c1-17-13(11-8-5-9-21-11)12-14(22-17)16(20)18(15(12)19)10-6-3-2-4-7-10/h2-9,12-14H,1H3/t12-,13+,14+/m1/s1
InChIKeyVTMAZMTYUHZFDL-RDBSUJKOSA-N
MW298.30 g/mol
LogP1.76
Rot. Bonds2

About (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

(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 (PubChem CID 46901200) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46901200
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(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
SMILESCN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccco1
InChIInChI=1S/C16H14N2O4/c1-17-13(11-8-5-9-21-11)12-14(22-17)16(20)18(15(12)19)10-6-3-2-4-7-10/h2-9,12-14H,1H3/t12-,13+,14+/m1/s1
InChIKeyVTMAZMTYUHZFDL-RDBSUJKOSA-N
XLogP1.76
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
3-(furan-2-yl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2865812
(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
(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
(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,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)-5-(4-bromophenyl)-3-(furan-2-yl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896898
(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
(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
2,3,5-triphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 564083

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1ccco1.
What is the InChIKey of (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?
The InChIKey is VTMAZMTYUHZFDL-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-17-13(11-8-5-9-21-11)12-14(22-17)16(20)18(15(12)19)10-6-3-2-4-7-10/h2-9,12-14H,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.30 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46901200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).