methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate

C21H26BrNO6 — CID 126481690

IUPACmethyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C13CC(NC(=O)OC(C)(C)C)(C1)C3)O2
InChIInChI=1S/C21H26BrNO6/c1-11-12(16(24)26-6)7-13(22)15-14(11)27-19(5,28-15)20-8-21(9-20,10-20)23-17(25)29-18(2,3)4/h7H,8-10H2,1-6H3,(H,23,25)
InChIKeyWGYJGWIQGYLHGF-UHFFFAOYSA-N
MW468.34 g/mol
LogP4.48
Rot. Bonds3

About methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate

methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126481690) has the molecular formula C21H26BrNO6 and a molecular weight of 468.34 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
PubChem CID126481690
Molecular FormulaC21H26BrNO6
Molecular Weight468.34 g/mol
Exact Mass467.09
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C13CC(NC(=O)OC(C)(C)C)(C1)C3)O2
InChIInChI=1S/C21H26BrNO6/c1-11-12(16(24)26-6)7-13(22)15-14(11)27-19(5,28-15)20-8-21(9-20,10-20)23-17(25)29-18(2,3)4/h7H,8-10H2,1-6H3,(H,23,25)
InChIKeyWGYJGWIQGYLHGF-UHFFFAOYSA-N
XLogP4.48
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 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) is methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C13CC(NC(=O)OC(C)(C)C)(C1)C3)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is WGYJGWIQGYLHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO6/c1-11-12(16(24)26-6)7-13(22)15-14(11)27-19(5,28-15)20-8-21(9-20,10-20)23-17(25)29-18(2,3)4/h7H,8-10H2,1-6H3,(H,23,25).
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 468.34 g/mol, XLogP of 4.48, 3 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).