2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C23H32BN5O7 — CID 145273921

About 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145273921) has the molecular formula C23H32BN5O7 and a molecular weight of 501.35 g/mol. Its IUPAC name is 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 145273921
• Molecular Formula: C23H32BN5O7
• Molecular Weight: 501.35 g/mol
• Exact Mass: 501.24
• IUPAC Name: 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cn1cc(CN(C)C)nn1)C2
• InChI: InChI=1S/C23H32BN5O7/c1-5-15(6-2)22(31)34-14-35-23(32)18-9-7-8-16-10-19(24(33)36-21(16)18)25-20(30)13-29-12-17(26-27-29)11-28(3)4/h7-9,12,15,19,33H,5-6,10-11,13-14H2,1-4H3,(H,25,30)/t19-/m0/s1
• InChIKey: AUAPXBIWHNEGBJ-IBGZPJMESA-N
• XLogP: 0.57
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145273921) is 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCC(CC)C(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cn1cc(CN(C)C)nn1)C2.

What is the InChIKey of 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is AUAPXBIWHNEGBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32BN5O7/c1-5-15(6-2)22(31)34-14-35-23(32)18-9-7-8-16-10-19(24(33)36-21(16)18)25-20(30)13-29-12-17(26-27-29)11-28(3)4/h7-9,12,15,19,33H,5-6,10-11,13-14H2,1-4H3,(H,25,30)/t19-/m0/s1.

What are the key properties of 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 501.35 g/mol, XLogP of 0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutanoyloxymethyl (3R)-3-[[2-[4-[(dimethylamino)methyl]triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145273921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).