(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C18H13FN2O3 — CID 7613167

IUPAC(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H13FN2O3/c19-13-8-6-12(7-9-13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2/t14-,16+/m1/s1
InChIKeyYESRZUNGJBNCHD-ZBFHGGJFSA-N
MW324.31 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7613167) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7613167
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H13FN2O3/c19-13-8-6-12(7-9-13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2/t14-,16+/m1/s1
InChIKeyYESRZUNGJBNCHD-ZBFHGGJFSA-N
XLogP2.11
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40775251
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902
(3aS,6aR)-3,5-bis(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6546665
(3aS,6aS)-5-benzyl-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1486205
5-(2,6-dimethylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4045583
(3aS,6aS)-3-(4-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40617917
(3aR,6aS)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11909255
(3aS,6aR)-5-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27739474
3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4886115
(3aR,6aS)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7602863
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aS,6aS)-5-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92542605

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7613167) is (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@@H]2C(c3ccc(F)cc3)=NO[C@@H]2C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is YESRZUNGJBNCHD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-13-8-6-12(7-9-13)15-14-16(24-20-15)18(23)21(17(14)22)10-11-4-2-1-3-5-11/h1-9,14,16H,10H2/t14-,16+/m1/s1.
What are the key properties of (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 324.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7613167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).