tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid

C56H72BBrN6O12 — CID 158216840

About tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid (PubChem CID 158216840) has the molecular formula C56H72BBrN6O12 and a molecular weight of 1111.94 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
• PubChem CID: 158216840
• Molecular Formula: C56H72BBrN6O12
• Molecular Weight: 1111.94 g/mol
• Exact Mass: 1110.45
• IUPAC Name: tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)cc1
• InChI: InChI=1S/C28H35N3O5.C22H30BrN3O4.C6H7BO3/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26;1-22(2,3)30-21(27)25-8-7-15(13-25)14-29-19-11-16(23)10-18-17(19)12-24-26(18)20-6-4-5-9-28-20;8-6-3-1-5(2-4-6)7(9)10/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3;10-12,15,20H,4-9,13-14H2,1-3H3;1-4,8-10H/t19-,26?;15-,20?;/m00./s1
• InChIKey: GCTIKYABFQMVAD-SYUNRKOUSA-N
• XLogP: 9.95
• TPSA: 212.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.94
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The IUPAC name of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid (CID 158216840) is tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid.

What is the SMILES notation for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The canonical SMILES for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid is CC(C)(C)OC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC[C@H](COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.OB(O)c1ccc(O)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

The InChIKey is GCTIKYABFQMVAD-SYUNRKOUSA-N. The full InChI is InChI=1S/C28H35N3O5.C22H30BrN3O4.C6H7BO3/c1-28(2,3)36-27(33)30-12-11-19(17-30)18-35-25-15-21(20-7-9-22(32)10-8-20)14-24-23(25)16-29-31(24)26-6-4-5-13-34-26;1-22(2,3)30-21(27)25-8-7-15(13-25)14-29-19-11-16(23)10-18-17(19)12-24-26(18)20-6-4-5-9-28-20;8-6-3-1-5(2-4-6)7(9)10/h7-10,14-16,19,26,32H,4-6,11-13,17-18H2,1-3H3;10-12,15,20H,4-9,13-14H2,1-3H3;1-4,8-10H/t19-,26?;15-,20?;/m00./s1.

What are the key properties of tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid?

tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid has a molecular weight of 1111.94 g/mol, XLogP of 9.95, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid is sourced from PubChem (CID 158216840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).