methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate

C16H19BrO5 — CID 126481845

IUPACmethyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCOCC1)O2
InChIInChI=1S/C16H19BrO5/c1-9-11(15(18)19-3)8-12(17)14-13(9)21-16(2,22-14)10-4-6-20-7-5-10/h8,10H,4-7H2,1-3H3
InChIKeyVFSBXQMGNPWCFP-UHFFFAOYSA-N
MW371.23 g/mol
LogP3.46
Rot. Bonds2

About methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate

methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate (PubChem CID 126481845) has the molecular formula C16H19BrO5 and a molecular weight of 371.23 g/mol. Its IUPAC name is methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
PubChem CID126481845
Molecular FormulaC16H19BrO5
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Namemethyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCOCC1)O2
InChIInChI=1S/C16H19BrO5/c1-9-11(15(18)19-3)8-12(17)14-13(9)21-16(2,22-14)10-4-6-20-7-5-10/h8,10H,4-7H2,1-3H3
InChIKeyVFSBXQMGNPWCFP-UHFFFAOYSA-N
XLogP3.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
methyl (2R)-7-bromo-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682973
methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
(2R)-7-bromo-2,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,3-benzodioxole-5-carboxylic acid
CID 126482177
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 156852144
methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
CID 170420764
[4-[(2R)-7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)-methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamic acid
CID 126482203
methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
CID 170420766
7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 126482128
methyl 6-bromo-2-[4-(dimethylamino)cyclohexyl]-7-methoxy-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 175964032
7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;[4-(7-bromo-5-methoxycarbonyl-2,4-dimethyl-1,3-benzodioxol-2-yl)cyclohexyl]carbamic acid;methyl 2-(4-aminocyclohexyl)-7-bromo-2,4-dimethyl-1,3-benzodioxole-5-carboxylate;methyl 7-bromo-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate;2-methylpropane
CID 160563880

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate (CID 126481845) is methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1C)OC(C)(C1CCOCC1)O2.
What is the InChIKey of methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is VFSBXQMGNPWCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO5/c1-9-11(15(18)19-3)8-12(17)14-13(9)21-16(2,22-14)10-4-6-20-7-5-10/h8,10H,4-7H2,1-3H3.
What are the key properties of methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate?
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126481845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).