diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate

C18H25Br2NO4 — CID 5069959

IUPACdiethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(CBr)NC(CBr)=C(C(=O)OCC)C12CCCCC2
InChIInChI=1S/C18H25Br2NO4/c1-3-24-16(22)14-12(10-19)21-13(11-20)15(17(23)25-4-2)18(14)8-6-5-7-9-18/h21H,3-11H2,1-2H3
InChIKeyYYYAGEZSOQOYAQ-UHFFFAOYSA-N
MW479.21 g/mol
LogP3.96
Rot. Bonds6

About diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate

diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate (PubChem CID 5069959) has the molecular formula C18H25Br2NO4 and a molecular weight of 479.21 g/mol. Its IUPAC name is diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate
PubChem CID5069959
Molecular FormulaC18H25Br2NO4
Molecular Weight479.21 g/mol
Exact Mass477.02
IUPAC Namediethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate
SMILESCCOC(=O)C1=C(CBr)NC(CBr)=C(C(=O)OCC)C12CCCCC2
InChIInChI=1S/C18H25Br2NO4/c1-3-24-16(22)14-12(10-19)21-13(11-20)15(17(23)25-4-2)18(14)8-6-5-7-9-18/h21H,3-11H2,1-2H3
InChIKeyYYYAGEZSOQOYAQ-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(bromomethyl)-4,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 102226295
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl 3-(1-bromocyclohexyl)-4-(bromomethyl)-1,2-oxazole-5-carboxylate;ethyl 3-cyclohexyl-4-methyl-1,2-oxazole-5-carboxylate
CID 68734946
ethyl (4R)-4-hydroxy-2-oxido-1-oxa-2-azoniaspiro[4.5]dec-2-ene-3-carboxylate
CID 15701750
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl 1-aminospiro[4H-naphthalene-3,1'-cycloheptane]-2-carboxylate
CID 154574156
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 2,6,6-trimethyl-3-oxocyclohexene-1-carboxylate
CID 586472
ethyl 1-methyl-2-oxa-1-azaspiro[4.5]dec-3-ene-4-carboxylate
CID 14974575

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate?
The IUPAC name of diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate (CID 5069959) is diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate.
What is the SMILES notation for diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate?
The canonical SMILES for diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate is CCOC(=O)C1=C(CBr)NC(CBr)=C(C(=O)OCC)C12CCCCC2.
What is the InChIKey of diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate?
The InChIKey is YYYAGEZSOQOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br2NO4/c1-3-24-16(22)14-12(10-19)21-13(11-20)15(17(23)25-4-2)18(14)8-6-5-7-9-18/h21H,3-11H2,1-2H3.
What are the key properties of diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate?
diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate has a molecular weight of 479.21 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-bis(bromomethyl)-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarboxylate is sourced from PubChem (CID 5069959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).