diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate

C16H19ClO6 — CID 139706188

IUPACdiethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@@H](C)Cl)cc2O1
InChIInChI=1S/C16H19ClO6/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-/m1/s1
InChIKeyDIBQSEQYLQKARA-SNVBAGLBSA-N
MW342.78 g/mol
LogP2.45
Rot. Bonds6

About diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate

diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139706188) has the molecular formula C16H19ClO6 and a molecular weight of 342.78 g/mol. Its IUPAC name is diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID139706188
Molecular FormulaC16H19ClO6
Molecular Weight342.78 g/mol
Exact Mass342.09
IUPAC Namediethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@@H](C)Cl)cc2O1
InChIInChI=1S/C16H19ClO6/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-/m1/s1
InChIKeyDIBQSEQYLQKARA-SNVBAGLBSA-N
XLogP2.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.45
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-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
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
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365
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
bis(2-pentoxyethyl) 5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 100937824
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxycarbonyl-1,3-benzodioxole-2-carboxylic acid
CID 70342439
dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 151741040
5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-2-(2,2-diphenylethoxycarbonyl)-1,3-benzodioxole-2-carboxylic acid;hydrochloride
CID 172837234

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 139706188) is diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(C[C@@H](C)Cl)cc2O1.
What is the InChIKey of diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is DIBQSEQYLQKARA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19ClO6/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-/m1/s1.
What are the key properties of diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate?
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 342.78 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139706188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).