tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

C15H19BrO4 — CID 14276361

IUPACtert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1CBr)OC(C)(C)O2
InChIInChI=1S/C15H19BrO4/c1-14(2,3)20-13(17)9-6-7-11-12(10(9)8-16)19-15(4,5)18-11/h6-7H,8H2,1-5H3
InChIKeyWFGYXJKWLICXSW-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate

tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate (PubChem CID 14276361) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
PubChem CID14276361
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nametert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1CBr)OC(C)(C)O2
InChIInChI=1S/C15H19BrO4/c1-14(2,3)20-13(17)9-6-7-11-12(10(9)8-16)19-15(4,5)18-11/h6-7H,8H2,1-5H3
InChIKeyWFGYXJKWLICXSW-UHFFFAOYSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(aminooxymethyl)-2,2-dimethyl-1,3-benzodioxole-4-carboxylate
CID 14257279
tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 14276365
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 5-ethyl-7,8-dioxabicyclo[4.2.0]octa-1,3,5-triene-2-carboxylate
CID 54458819
(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
CID 159395037
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
tert-butyl 4-oxopyran-3-carboxylate
CID 83484745
tert-butyl 3-(bromomethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 90274823
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate (CID 14276361) is tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1CBr)OC(C)(C)O2.
What is the InChIKey of tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?
The InChIKey is WFGYXJKWLICXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-14(2,3)20-13(17)9-6-7-11-12(10(9)8-16)19-15(4,5)18-11/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate?
tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate has a molecular weight of 343.22 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-2,2-dimethyl-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 14276361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).