diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate

C16H19BrO6 — CID 139706166

IUPACdiethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@H](C)Br)cc2O1
InChIInChI=1S/C16H19BrO6/c1-4-20-14(18)16(15(19)21-5-2)22-12-7-6-11(8-10(3)17)9-13(12)23-16/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHEESVGAAVVMLKN-JTQLQIEISA-N
MW387.23 g/mol
LogP2.61
Rot. Bonds6

About diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate

diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139706166) has the molecular formula C16H19BrO6 and a molecular weight of 387.23 g/mol. Its IUPAC name is diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID139706166
Molecular FormulaC16H19BrO6
Molecular Weight387.23 g/mol
Exact Mass386.04
IUPAC Namediethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@H](C)Br)cc2O1
InChIInChI=1S/C16H19BrO6/c1-4-20-14(18)16(15(19)21-5-2)22-12-7-6-11(8-10(3)17)9-13(12)23-16/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyHEESVGAAVVMLKN-JTQLQIEISA-N
XLogP2.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
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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Related Compounds

diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706167
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl 3-(4-fluorophenyl)-3-oxo-2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]propanoate
CID 22261776
diethyl 4-methyl-5-(2-oxopropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 67671484
ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
CID 69113284
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 150728490
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 139706166) is diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@H](C)Br)cc2O1.
What is the InChIKey of diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is HEESVGAAVVMLKN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19BrO6/c1-4-20-14(18)16(15(19)21-5-2)22-12-7-6-11(8-10(3)17)9-13(12)23-16/h6-7,9-10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 387.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139706166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).