[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid

C19H28BN3O6 — CID 164556232

About [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid (PubChem CID 164556232) has the molecular formula C19H28BN3O6 and a molecular weight of 405.26 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
• PubChem CID: 164556232
• Molecular Formula: C19H28BN3O6
• Molecular Weight: 405.26 g/mol
• Exact Mass: 405.21
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2n1
• InChI: InChI=1S/C19H28BN3O6/c1-11(21-16(24)28-18(2,3)4)13-9-8-12-10-14(20(26)27)23(15(12)22-13)17(25)29-19(5,6)7/h8-11,26-27H,1-7H3,(H,21,24)/t11-/m1/s1
• InChIKey: PAZYICWLKMDRGF-LLVKDONJSA-N
• XLogP: 2.09
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.26
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?

The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid (CID 164556232) is [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid.

What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?

The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2cc(B(O)O)n(C(=O)OC(C)(C)C)c2n1.

What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?

The InChIKey is PAZYICWLKMDRGF-LLVKDONJSA-N. The full InChI is InChI=1S/C19H28BN3O6/c1-11(21-16(24)28-18(2,3)4)13-9-8-12-10-14(20(26)27)23(15(12)22-13)17(25)29-19(5,6)7/h8-11,26-27H,1-7H3,(H,21,24)/t11-/m1/s1.

What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid?

[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid has a molecular weight of 405.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]boronic acid is sourced from PubChem (CID 164556232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).