2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C26H27BN2O8 — CID 147605602

About 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 147605602) has the molecular formula C26H27BN2O8 and a molecular weight of 506.32 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 147605602
• Molecular Formula: C26H27BN2O8
• Molecular Weight: 506.32 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: Cc1nc(-c2cccc(C(=O)C[C@H]3Cc4cccc(C(=O)OCOC(=O)C(C)(C)C)c4OB3O)c2)no1
• InChI: InChI=1S/C26H27BN2O8/c1-15-28-23(29-37-15)18-9-5-7-16(11-18)21(30)13-19-12-17-8-6-10-20(22(17)36-27(19)33)24(31)34-14-35-25(32)26(2,3)4/h5-11,19,33H,12-14H2,1-4H3/t19-/m1/s1
• InChIKey: GAZRLPDEAVHXFT-LJQANCHMSA-N
• XLogP: 3.81
• TPSA: 138.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.32
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 147605602) is 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is Cc1nc(-c2cccc(C(=O)C[C@H]3Cc4cccc(C(=O)OCOC(=O)C(C)(C)C)c4OB3O)c2)no1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is GAZRLPDEAVHXFT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27BN2O8/c1-15-28-23(29-37-15)18-9-5-7-16(11-18)21(30)13-19-12-17-8-6-10-20(22(17)36-27(19)33)24(31)34-14-35-25(32)26(2,3)4/h5-11,19,33H,12-14H2,1-4H3/t19-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 506.32 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 147605602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).