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

C23H32BrNO6 — CID 126481832

IUPACmethyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CC1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C23H32BrNO6/c1-13-16(20(26)28-6)11-17(24)19-18(13)29-23(5,30-19)12-14-7-9-15(10-8-14)25-21(27)31-22(2,3)4/h11,14-15H,7-10,12H2,1-6H3,(H,25,27)
InChIKeySHPFUOJXLWAUOC-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.51
Rot. Bonds4

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

methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126481832) has the molecular formula C23H32BrNO6 and a molecular weight of 498.41 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
PubChem CID126481832
Molecular FormulaC23H32BrNO6
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(CC1CCC(NC(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C23H32BrNO6/c1-13-16(20(26)28-6)11-17(24)19-18(13)29-23(5,30-19)12-14-7-9-15(10-8-14)25-21(27)31-22(2,3)4/h11,14-15H,7-10,12H2,1-6H3,(H,25,27)
InChIKeySHPFUOJXLWAUOC-UHFFFAOYSA-N
XLogP5.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate (CID 126481832) is methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(CC1CCC(NC(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is SHPFUOJXLWAUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO6/c1-13-16(20(26)28-6)11-17(24)19-18(13)29-23(5,30-19)12-14-7-9-15(10-8-14)25-21(27)31-22(2,3)4/h11,14-15H,7-10,12H2,1-6H3,(H,25,27).
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 498.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).