methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

C22H29BrFNO6 — CID 166610274

About methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 166610274) has the molecular formula C22H29BrFNO6 and a molecular weight of 502.38 g/mol. Its IUPAC name is methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
• PubChem CID: 166610274
• Molecular Formula: C22H29BrFNO6
• Molecular Weight: 502.38 g/mol
• Exact Mass: 501.12
• IUPAC Name: methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate
• SMILES: COC(=O)c1c(C)c2c(c(F)c1Br)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2
• InChI: InChI=1S/C22H29BrFNO6/c1-11-14(19(26)28-6)15(23)16(24)18-17(11)29-22(5,30-18)12-7-9-13(10-8-12)25-20(27)31-21(2,3)4/h12-13H,7-10H2,1-6H3,(H,25,27)
• InChIKey: LIRBHKQTOFBWHA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The IUPAC name of methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 166610274) is methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(F)c1Br)OC(C)(C1CCC(NC(=O)OC(C)(C)C)CC1)O2.

What is the InChIKey of methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

The InChIKey is LIRBHKQTOFBWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO6/c1-11-14(19(26)28-6)15(23)16(24)18-17(11)29-22(5,30-18)12-7-9-13(10-8-12)25-20(27)31-21(2,3)4/h12-13H,7-10H2,1-6H3,(H,25,27).

What are the key properties of methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate?

methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 502.38 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-7-fluoro-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 166610274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).