(2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid

C52H54B6N12O21 — CID 157179361

About (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid

(2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid (PubChem CID 157179361) has the molecular formula C52H54B6N12O21 and a molecular weight of 1247.94 g/mol. Its IUPAC name is (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid.

Molecular Properties

• Compound Name: (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid
• PubChem CID: 157179361
• Molecular Formula: C52H54B6N12O21
• Molecular Weight: 1247.94 g/mol
• Exact Mass: 1248.41
• IUPAC Name: (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid
• SMILES: CC(=O)Nc1nc2cc(B(O)O)ccc2o1.CC(=O)Nc1noc2cc(B(O)O)ccc12.CC(=O)Nc1noc2ccc(B(O)O)cc12.CNc1noc2ccc(B(O)O)cc12.Nc1nc2cc(B(O)O)ccc2o1.OB(O)c1ccc2onc(NC3CC3)c2c1
• InChI: InChI=1S/C10H11BN2O3.3C9H9BN2O4.C8H9BN2O3.C7H7BN2O3/c14-11(15)6-1-4-9-8(5-6)10(13-16-9)12-7-2-3-7;1-5(13)11-9-12-7-4-6(10(14)15)2-3-8(7)16-9;1-5(13)11-9-7-4-6(10(14)15)2-3-8(7)16-12-9;1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9;1-10-8-6-4-5(9(12)13)2-3-7(6)14-11-8;9-7-10-5-3-4(8(11)12)1-2-6(5)13-7/h1,4-5,7,14-15H,2-3H2,(H,12,13);3*2-4,14-15H,1H3,(H,11,12,13);2-4,12-13H,1H3,(H,10,11);1-3,11-12H,(H2,9,10)
• InChIKey: AOJUBBATIWJYLZ-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 536.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.94
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid?

The IUPAC name of (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid (CID 157179361) is (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid.

What is the SMILES notation for (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid?

The canonical SMILES for (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid is CC(=O)Nc1nc2cc(B(O)O)ccc2o1.CC(=O)Nc1noc2cc(B(O)O)ccc12.CC(=O)Nc1noc2ccc(B(O)O)cc12.CNc1noc2ccc(B(O)O)cc12.Nc1nc2cc(B(O)O)ccc2o1.OB(O)c1ccc2onc(NC3CC3)c2c1.

What is the InChIKey of (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid?

The InChIKey is AOJUBBATIWJYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2O3.3C9H9BN2O4.C8H9BN2O3.C7H7BN2O3/c14-11(15)6-1-4-9-8(5-6)10(13-16-9)12-7-2-3-7;1-5(13)11-9-12-7-4-6(10(14)15)2-3-8(7)16-9;1-5(13)11-9-7-4-6(10(14)15)2-3-8(7)16-12-9;1-5(13)11-9-7-3-2-6(10(14)15)4-8(7)16-12-9;1-10-8-6-4-5(9(12)13)2-3-7(6)14-11-8;9-7-10-5-3-4(8(11)12)1-2-6(5)13-7/h1,4-5,7,14-15H,2-3H2,(H,12,13);3*2-4,14-15H,1H3,(H,11,12,13);2-4,12-13H,1H3,(H,10,11);1-3,11-12H,(H2,9,10).

What are the key properties of (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid?

(2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid has a molecular weight of 1247.94 g/mol, XLogP of -2.88, 12 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetamido-1,3-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-5-yl)boronic acid;(3-acetamido-1,2-benzoxazol-6-yl)boronic acid;(2-amino-1,3-benzoxazol-5-yl)boronic acid;[3-(cyclopropylamino)-1,2-benzoxazol-5-yl]boronic acid;[3-(methylamino)-1,2-benzoxazol-5-yl]boronic acid is sourced from PubChem (CID 157179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).