diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate

C15H20N2O6 — CID 163741424

IUPACdiethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(N)N)cc2O1
InChIInChI=1S/C15H20N2O6/c1-3-20-13(18)15(14(19)21-4-2)22-10-6-5-9(8-12(16)17)7-11(10)23-15/h5-7,12H,3-4,8,16-17H2,1-2H3
InChIKeyLIBZSAWJIFAXIC-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.07
Rot. Bonds6

About diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate

diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 163741424) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID163741424
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namediethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(N)N)cc2O1
InChIInChI=1S/C15H20N2O6/c1-3-20-13(18)15(14(19)21-4-2)22-10-6-5-9(8-12(16)17)7-11(10)23-15/h5-7,12H,3-4,8,16-17H2,1-2H3
InChIKeyLIBZSAWJIFAXIC-UHFFFAOYSA-N
XLogP0.07
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
CID 22261776
disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706167
diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 67671484
dibutyl 5-[2-[[2-[3-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 151449941
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
CID 69113284

Frequently Asked Questions

What is the IUPAC name of diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate (CID 163741424) is diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(CC(N)N)cc2O1.
What is the InChIKey of diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is LIBZSAWJIFAXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-3-20-13(18)15(14(19)21-4-2)22-10-6-5-9(8-12(16)17)7-11(10)23-15/h5-7,12H,3-4,8,16-17H2,1-2H3.
What are the key properties of diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate?
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 163741424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).