methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

C19H15N3O6 — CID 7158241

About methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (PubChem CID 7158241) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
• PubChem CID: 7158241
• Molecular Formula: C19H15N3O6
• Molecular Weight: 381.34 g/mol
• Exact Mass: 381.10
• IUPAC Name: methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1
• InChI: InChI=1S/C19H15N3O6/c1-25-18(24)12-8-6-11(7-9-12)16(23)20-19-22-21-17(28-19)15-10-26-13-4-2-3-5-14(13)27-15/h2-9,15H,10H2,1H3,(H,20,22,23)/t15-/m1/s1
• InChIKey: VEPJJMHQIABEQR-OAHLLOKOSA-N
• XLogP: 2.62
• TPSA: 112.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.34
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?

The IUPAC name of methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (CID 7158241) is methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc([C@H]3COc4ccccc4O3)o2)cc1.

What is the InChIKey of methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?

The InChIKey is VEPJJMHQIABEQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-25-18(24)12-8-6-11(7-9-12)16(23)20-19-22-21-17(28-19)15-10-26-13-4-2-3-5-14(13)27-15/h2-9,15H,10H2,1H3,(H,20,22,23)/t15-/m1/s1.

What are the key properties of methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?

methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate has a molecular weight of 381.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 7158241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).