N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride

C98H141B6BrCl2N12O42S — CID 158902379

About N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride

N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride (PubChem CID 158902379) has the molecular formula C98H141B6BrCl2N12O42S and a molecular weight of 2407.00 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride
• PubChem CID: 158902379
• Molecular Formula: C98H141B6BrCl2N12O42S
• Molecular Weight: 2407.00 g/mol
• Exact Mass: 2404.81
• IUPAC Name: N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride
• SMILES: CC(=O)NCOc1cccc2c1B(O)OC2CN.CC(=O)NCOc1cccc2c1B(O)OC2CNC(=O)OC(C)(C)C.CC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].CC(C)(C)OC(=O)NCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)NCOc1cccc(C=O)c1Br.CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].CCO.CCOS(C)(=O)=O.Cl.Cl.NCOc1cccc2c1B(O)OC2C[N+](=O)[O-]
• InChI: InChI=1S/C19H28BNO6.C16H23BN2O6.C14H19BN2O7.C13H16BrNO4.C11H13BN2O6.C11H15BN2O4.C9H11BN2O5.C3H8O3S.C2H6O.2ClH/c1-17(2,3)25-16(23)21-12-24-14-10-8-9-13(11-22)15(14)20-26-18(4,5)19(6,7)27-20;1-10(20)19-9-23-12-7-5-6-11-13(25-17(22)14(11)12)8-18-15(21)24-16(2,3)4;1-14(2,3)23-13(18)16-8-22-10-6-4-5-9-11(7-17(20)21)24-15(19)12(9)10;1-13(2,3)19-12(17)15-8-18-10-6-4-5-9(7-16)11(10)14;1-7(15)13-6-19-9-4-2-3-8-10(5-14(17)18)20-12(16)11(8)9;1-7(15)14-6-17-9-4-2-3-8-10(5-13)18-12(16)11(8)9;11-5-16-7-3-1-2-6-8(4-12(14)15)17-10(13)9(6)7;1-3-6-7(2,4)5;1-2-3;;/h8-11H,12H2,1-7H3,(H,21,23);5-7,13,22H,8-9H2,1-4H3,(H,18,21)(H,19,20);4-6,11,19H,7-8H2,1-3H3,(H,16,18);4-7H,8H2,1-3H3,(H,15,17);2-4,10,16H,5-6H2,1H3,(H,13,15);2-4,10,16H,5-6,13H2,1H3,(H,14,15);1-3,8,13H,4-5,11H2;3H2,1-2H3;3H,2H2,1H3;2*1H
• InChIKey: QYMIRMPLYULIMZ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 750.19 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 34
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.00
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride?

The IUPAC name of N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride (CID 158902379) is N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride.

What is the SMILES notation for N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride?

The canonical SMILES for N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride is CC(=O)NCOc1cccc2c1B(O)OC2CN.CC(=O)NCOc1cccc2c1B(O)OC2CNC(=O)OC(C)(C)C.CC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].CC(C)(C)OC(=O)NCOc1cccc(C=O)c1B1OC(C)(C)C(C)(C)O1.CC(C)(C)OC(=O)NCOc1cccc(C=O)c1Br.CC(C)(C)OC(=O)NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].CCO.CCOS(C)(=O)=O.Cl.Cl.NCOc1cccc2c1B(O)OC2C[N+](=O)[O-].

What is the InChIKey of N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride?

The InChIKey is QYMIRMPLYULIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO6.C16H23BN2O6.C14H19BN2O7.C13H16BrNO4.C11H13BN2O6.C11H15BN2O4.C9H11BN2O5.C3H8O3S.C2H6O.2ClH/c1-17(2,3)25-16(23)21-12-24-14-10-8-9-13(11-22)15(14)20-26-18(4,5)19(6,7)27-20;1-10(20)19-9-23-12-7-5-6-11-13(25-17(22)14(11)12)8-18-15(21)24-16(2,3)4;1-14(2,3)23-13(18)16-8-22-10-6-4-5-9-11(7-17(20)21)24-15(19)12(9)10;1-13(2,3)19-12(17)15-8-18-10-6-4-5-9(7-16)11(10)14;1-7(15)13-6-19-9-4-2-3-8-10(5-14(17)18)20-12(16)11(8)9;1-7(15)14-6-17-9-4-2-3-8-10(5-13)18-12(16)11(8)9;11-5-16-7-3-1-2-6-8(4-12(14)15)17-10(13)9(6)7;1-3-6-7(2,4)5;1-2-3;;/h8-11H,12H2,1-7H3,(H,21,23);5-7,13,22H,8-9H2,1-4H3,(H,18,21)(H,19,20);4-6,11,19H,7-8H2,1-3H3,(H,16,18);4-7H,8H2,1-3H3,(H,15,17);2-4,10,16H,5-6H2,1H3,(H,13,15);2-4,10,16H,5-6,13H2,1H3,(H,14,15);1-3,8,13H,4-5,11H2;3H2,1-2H3;3H,2H2,1H3;2*1H.

What are the key properties of N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride?

N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride has a molecular weight of 2407.00 g/mol, XLogP of 4.72, 34 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;tert-butyl N-[[7-(acetamidomethoxy)-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methyl]carbamate;tert-butyl N-[(2-bromo-3-formylphenoxy)methyl]carbamate;tert-butyl N-[[3-formyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]carbamate;tert-butyl N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]carbamate;ethanol;ethyl methanesulfonate;[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethanamine;N-[[1-hydroxy-3-(nitromethyl)-3H-2,1-benzoxaborol-7-yl]oxymethyl]acetamide;dihydrochloride is sourced from PubChem (CID 158902379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).