methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate

C42H60Br2N2O8 — CID 161298109

About methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate

methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate (PubChem CID 161298109) has the molecular formula C42H60Br2N2O8 and a molecular weight of 880.76 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
• PubChem CID: 161298109
• Molecular Formula: C42H60Br2N2O8
• Molecular Weight: 880.76 g/mol
• Exact Mass: 878.27
• IUPAC Name: methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate
• SMILES: COC(=O)c1cc(Br)cc(CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C.COC(=O)c1cc(Br)cc(CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C
• InChI: InChI=1S/2C21H30BrNO4/c2*1-13-15(11-16(22)12-18(13)19(24)26-5)10-14-6-8-17(9-7-14)23-20(25)27-21(2,3)4/h2*11-12,14,17H,6-10H2,1-5H3,(H,23,25)
• InChIKey: VHGAUNHSUCOORN-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.76
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate?

The IUPAC name of methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate (CID 161298109) is methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate.

What is the SMILES notation for methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate?

The canonical SMILES for methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate is COC(=O)c1cc(Br)cc(CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C.COC(=O)c1cc(Br)cc(CC2CCC(NC(=O)OC(C)(C)C)CC2)c1C.

What is the InChIKey of methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate?

The InChIKey is VHGAUNHSUCOORN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30BrNO4/c2*1-13-15(11-16(22)12-18(13)19(24)26-5)10-14-6-8-17(9-7-14)23-20(25)27-21(2,3)4/h2*11-12,14,17H,6-10H2,1-5H3,(H,23,25).

What are the key properties of methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate?

methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate has a molecular weight of 880.76 g/mol, XLogP of 10.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]benzoate is sourced from PubChem (CID 161298109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).