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

C23H32BrNO6 — CID 126481980

IUPACmethyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(CNC(=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)15-9-7-14(8-10-15)12-25-21(27)31-22(2,3)4/h11,14-15H,7-10,12H2,1-6H3,(H,25,27)
InChIKeyCEYWXGSFHGYMAJ-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.36
Rot. Bonds4

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

methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126481980) 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]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID126481980
Molecular FormulaC23H32BrNO6
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(CNC(=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)15-9-7-14(8-10-15)12-25-21(27)31-22(2,3)4/h11,14-15H,7-10,12H2,1-6H3,(H,25,27)
InChIKeyCEYWXGSFHGYMAJ-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Methyl 6-Bromo-2-[trans-4-(Boc-amino)cyclohexyl]-7-fluoro-2,4-dimethylbenzo[d][1,3]dioxole-5-carboxylate
CID 166610274
Methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
CID 126481690
Methyl 7-bromo-2,4-dimethyl-2-[(4-methyl-1-piperazinyl)methyl]-1,3-benzodioxole-5-carboxylate
CID 126481718
Methyl 7-bromo-2-[[4-(dimethylamino)-1-piperidinyl]methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126481738
Methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126481765
Methyl 7-bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylate
CID 126481832
7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylic acid
CID 126481840
7-Bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481844
Methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
7-Bromo-2,4-dimethyl-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 126481856
2-[4-(aminomethyl)cyclohexyl]-7-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 126481864
4-[(7-Bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)methyl]piperazine-1-carboxylic acid
CID 126481880

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 126481980) is methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCC(CNC(=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]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is CEYWXGSFHGYMAJ-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)15-9-7-14(8-10-15)12-25-21(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]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 498.41 g/mol, XLogP of 5.36, 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]methyl]cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).