methyl (2S)-3-bromo-2-methylpropanoate;zinc

C5H9BrO2Zn — CID 158954995

IUPACmethyl (2S)-3-bromo-2-methylpropanoate;zinc
SMILESCOC(=O)[C@H](C)CBr.[Zn]
InChIInChI=1S/C5H9BrO2.Zn/c1-4(3-6)5(7)8-2;/h4H,3H2,1-2H3;/t4-;/m1./s1
InChIKeyJLWWRJAHWLBYRI-PGMHMLKASA-N
MW246.42 g/mol
LogP1.19
Rot. Bonds2

About methyl (2S)-3-bromo-2-methylpropanoate;zinc

methyl (2S)-3-bromo-2-methylpropanoate;zinc (PubChem CID 158954995) has the molecular formula C5H9BrO2Zn and a molecular weight of 246.42 g/mol. Its IUPAC name is methyl (2S)-3-bromo-2-methylpropanoate;zinc.

Molecular Properties

Compound Namemethyl (2S)-3-bromo-2-methylpropanoate;zinc
PubChem CID158954995
Molecular FormulaC5H9BrO2Zn
Molecular Weight246.42 g/mol
Exact Mass243.91
IUPAC Namemethyl (2S)-3-bromo-2-methylpropanoate;zinc
SMILESCOC(=O)[C@H](C)CBr.[Zn]
InChIInChI=1S/C5H9BrO2.Zn/c1-4(3-6)5(7)8-2;/h4H,3H2,1-2H3;/t4-;/m1./s1
InChIKeyJLWWRJAHWLBYRI-PGMHMLKASA-N
XLogP1.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

zinc methyl (2R)-3-bromo-2-methylpropanoate
CID 175736425
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
methyl 3-bromo-2-methoxypropanoate
CID 13085535
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
dimethyl (2S,7S)-2,7-dimethyloct-4-ynedioate
CID 163588468
methyl (2R,3R)-2,3,4-tribromobutanoate
CID 98084971
methyl (2S,3R)-2,3,4-tribromobutanoate
CID 98084970
CID 58391087
CID 58391087
methyl 4-iodo-2-methylbutanoate
CID 71420285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-bromo-2-methylpropanoate;zinc?
The IUPAC name of methyl (2S)-3-bromo-2-methylpropanoate;zinc (CID 158954995) is methyl (2S)-3-bromo-2-methylpropanoate;zinc.
What is the SMILES notation for methyl (2S)-3-bromo-2-methylpropanoate;zinc?
The canonical SMILES for methyl (2S)-3-bromo-2-methylpropanoate;zinc is COC(=O)[C@H](C)CBr.[Zn].
What is the InChIKey of methyl (2S)-3-bromo-2-methylpropanoate;zinc?
The InChIKey is JLWWRJAHWLBYRI-PGMHMLKASA-N. The full InChI is InChI=1S/C5H9BrO2.Zn/c1-4(3-6)5(7)8-2;/h4H,3H2,1-2H3;/t4-;/m1./s1.
What are the key properties of methyl (2S)-3-bromo-2-methylpropanoate;zinc?
methyl (2S)-3-bromo-2-methylpropanoate;zinc has a molecular weight of 246.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-bromo-2-methylpropanoate;zinc is sourced from PubChem (CID 158954995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).