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

C20H18N2O5 — CID 665965

IUPAC(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC
InChIInChI=1S/C20H18N2O5/c1-25-14-10-6-9-13(17(14)26-2)16-15-18(27-21-16)20(24)22(19(15)23)11-12-7-4-3-5-8-12/h3-10,15,18H,11H2,1-2H3/t15-,18+/m1/s1
InChIKeyWSQIGKZKZBSAJU-QAPCUYQASA-N
MW366.37 g/mol
LogP1.99
Rot. Bonds5

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

(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 665965) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID665965
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC
InChIInChI=1S/C20H18N2O5/c1-25-14-10-6-9-13(17(14)26-2)16-15-18(27-21-16)20(24)22(19(15)23)11-12-7-4-3-5-8-12/h3-10,15,18H,11H2,1-2H3/t15-,18+/m1/s1
InChIKeyWSQIGKZKZBSAJU-QAPCUYQASA-N
XLogP1.99
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 665965) is (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1cccc(C2=NO[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1OC.
What is the InChIKey of (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is WSQIGKZKZBSAJU-QAPCUYQASA-N. The full InChI is InChI=1S/C20H18N2O5/c1-25-14-10-6-9-13(17(14)26-2)16-15-18(27-21-16)20(24)22(19(15)23)11-12-7-4-3-5-8-12/h3-10,15,18H,11H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 366.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 665965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).