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

C14H15BrO6 — CID 70233030

IUPACdimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Oc2ccc(C[C@H](C)Br)cc2O1
InChIInChI=1S/C14H15BrO6/c1-8(15)6-9-4-5-10-11(7-9)21-14(20-10,12(16)18-2)13(17)19-3/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyZBLACCLGOUEOBE-QMMMGPOBSA-N
MW359.17 g/mol
LogP1.83
Rot. Bonds4

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

dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 70233030) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID70233030
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Namedimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Oc2ccc(C[C@H](C)Br)cc2O1
InChIInChI=1S/C14H15BrO6/c1-8(15)6-9-4-5-10-11(7-9)21-14(20-10,12(16)18-2)13(17)19-3/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyZBLACCLGOUEOBE-QMMMGPOBSA-N
XLogP1.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.83
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
disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706167
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
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
dimethyl 5-[2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 150728490
bis[4-(methoxymethyl)phenyl] 5-[2-[[2-hydroxy-3-[4-(methoxymethyl)phenoxy]propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57053468
bis(4-methoxyphenyl) 5-[2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 57283561
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 70233030) is dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Oc2ccc(C[C@H](C)Br)cc2O1.
What is the InChIKey of dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is ZBLACCLGOUEOBE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15BrO6/c1-8(15)6-9-4-5-10-11(7-9)21-14(20-10,12(16)18-2)13(17)19-3/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 359.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 70233030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).