2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C122H157B4Br4IN8O28S — CID 157090992

About 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157090992) has the molecular formula C122H157B4Br4IN8O28S and a molecular weight of 2705.46 g/mol. Its IUPAC name is 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157090992
• Molecular Formula: C122H157B4Br4IN8O28S
• Molecular Weight: 2705.46 g/mol
• Exact Mass: 2700.70
• IUPAC Name: 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(N)CO.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(Br)c(OC)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COc1cc(C(=O)NC(C)(C)CO)ccc1Br.COc1cc(C(=O)O)ccc1Br.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C2=NC(C)(C)CO2)ccc1Br
• InChI: InChI=1S/C29H24IN3O4S.2C18H26BNO4.C12H24B2O4.C12H16BrNO3.C12H14BrNO2.C9H9BrO3.C8H7BrO3.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-16(2)11-22-15(20-16)12-8-9-13(14(10-12)21-7)19-23-17(3,4)18(5,6)24-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,7-15)14-11(16)8-4-5-9(13)10(6-8)17-3;1-12(2)7-16-11(14-12)8-4-5-9(13)10(6-8)15-3;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-4(2,5)3-6/h2-18H,19-20H2,1H3;2*8-10H,11H2,1-7H3;1-8H3;4-6,15H,7H2,1-3H3,(H,14,16);4-6H,7H2,1-3H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);6H,3,5H2,1-2H3
• InChIKey: AEQUJBYULIWFAD-UHFFFAOYSA-N
• XLogP: 22.31
• TPSA: 434.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2705.46
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157090992) is 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(N)CO.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COC(=O)c1ccc(Br)c(OC)c1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.COc1cc(C(=O)NC(C)(C)CO)ccc1Br.COc1cc(C(=O)O)ccc1Br.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C2=NC(C)(C)CO2)ccc1B1OC(C)(C)C(C)(C)O1.COc1cc(C2=NC(C)(C)CO2)ccc1Br.

What is the InChIKey of 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is AEQUJBYULIWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S.2C18H26BNO4.C12H24B2O4.C12H16BrNO3.C12H14BrNO2.C9H9BrO3.C8H7BrO3.C4H11NO/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23;2*1-16(2)11-22-15(20-16)12-8-9-13(14(10-12)21-7)19-23-17(3,4)18(5,6)24-19;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-12(2,7-15)14-11(16)8-4-5-9(13)10(6-8)17-3;1-12(2)7-16-11(14-12)8-4-5-9(13)10(6-8)15-3;1-12-8-5-6(9(11)13-2)3-4-7(8)10;1-12-7-4-5(8(10)11)2-3-6(7)9;1-4(2,5)3-6/h2-18H,19-20H2,1H3;2*8-10H,11H2,1-7H3;1-8H3;4-6,15H,7H2,1-3H3,(H,14,16);4-6H,7H2,1-3H3;3-5H,1-2H3;2-4H,1H3,(H,10,11);6H,3,5H2,1-2H3.

What are the key properties of 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2705.46 g/mol, XLogP of 22.31, 26 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methylpropan-1-ol;4-bromo-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzamide;4-bromo-3-methoxybenzoic acid;2-(4-bromo-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole;bis(2-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole);methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 4-bromo-3-methoxybenzoate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157090992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).