diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate

C20H25BrN2O5 — CID 56595568

IUPACdiethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(CBr)ccc1CCC#N)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C20H25BrN2O5/c1-4-27-18(25)20(23-14(3)24,19(26)28-5-2)12-17-11-15(13-21)8-9-16(17)7-6-10-22/h8-9,11H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyUWJLRYPUERZBIV-UHFFFAOYSA-N
MW453.33 g/mol
LogP2.58
Rot. Bonds10

About diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate

diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate (PubChem CID 56595568) has the molecular formula C20H25BrN2O5 and a molecular weight of 453.33 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate
PubChem CID56595568
Molecular FormulaC20H25BrN2O5
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Namediethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(CBr)ccc1CCC#N)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C20H25BrN2O5/c1-4-27-18(25)20(23-14(3)24,19(26)28-5-2)12-17-11-15(13-21)8-9-16(17)7-6-10-22/h8-9,11H,4-7,12-13H2,1-3H3,(H,23,24)
InChIKeyUWJLRYPUERZBIV-UHFFFAOYSA-N
XLogP2.58
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate (CID 56595568) is diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(CBr)ccc1CCC#N)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate?
The InChIKey is UWJLRYPUERZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5/c1-4-27-18(25)20(23-14(3)24,19(26)28-5-2)12-17-11-15(13-21)8-9-16(17)7-6-10-22/h8-9,11H,4-7,12-13H2,1-3H3,(H,23,24).
What are the key properties of diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate has a molecular weight of 453.33 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 56595568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).