methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C27H24N2O7 — CID 98174095

About methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 98174095) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 98174095
• Molecular Formula: C27H24N2O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.16
• IUPAC Name: methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1
• InChI: InChI=1S/C27H24N2O7/c1-33-19-13-14-20(21(15-19)34-2)23-22-24(36-29(23)18-7-5-4-6-8-18)26(31)28(25(22)30)17-11-9-16(10-12-17)27(32)35-3/h4-15,22-24H,1-3H3/t22-,23+,24-/m1/s1
• InChIKey: MDFLMIAVBBVGBU-TZRRMPRUSA-N
• XLogP: 3.54
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 98174095) is methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3OC)C2=O)cc1.

What is the InChIKey of methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is MDFLMIAVBBVGBU-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-33-19-13-14-20(21(15-19)34-2)23-22-24(36-29(23)18-7-5-4-6-8-18)26(31)28(25(22)30)17-11-9-16(10-12-17)27(32)35-3/h4-15,22-24H,1-3H3/t22-,23+,24-/m1/s1.

What are the key properties of methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 488.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 98174095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).