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

C21H28BrNO7 — CID 126482031

IUPACmethyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C21H28BrNO7/c1-11-13(18(24)26-6)9-14(22)17-16(11)28-21(5,29-17)15-8-7-12(10-27-15)23-19(25)30-20(2,3)4/h9,12,15H,7-8,10H2,1-6H3,(H,23,25)/t12-,15+,21?/m1/s1
InChIKeyBLXGEDYDUZYUTJ-GIKMRBTISA-N
MW486.36 g/mol
LogP4.10
Rot. Bonds3

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

methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 126482031) has the molecular formula C21H28BrNO7 and a molecular weight of 486.36 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID126482031
Molecular FormulaC21H28BrNO7
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C21H28BrNO7/c1-11-13(18(24)26-6)9-14(22)17-16(11)28-21(5,29-17)15-8-7-12(10-27-15)23-19(25)30-20(2,3)4/h9,12,15H,7-8,10H2,1-6H3,(H,23,25)/t12-,15+,21?/m1/s1
InChIKeyBLXGEDYDUZYUTJ-GIKMRBTISA-N
XLogP4.10
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-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-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (CID 126482031) is methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is BLXGEDYDUZYUTJ-GIKMRBTISA-N. The full InChI is InChI=1S/C21H28BrNO7/c1-11-13(18(24)26-6)9-14(22)17-16(11)28-21(5,29-17)15-8-7-12(10-27-15)23-19(25)30-20(2,3)4/h9,12,15H,7-8,10H2,1-6H3,(H,23,25)/t12-,15+,21?/m1/s1.
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 486.36 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126482031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).