methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate

C9H15BrO4 — CID 100971142

IUPACmethyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate
SMILESCOC(=O)[C@@H](OC(=O)C(C)Br)C(C)C
InChIInChI=1S/C9H15BrO4/c1-5(2)7(9(12)13-4)14-8(11)6(3)10/h5-7H,1-4H3/t6?,7-/m0/s1
InChIKeyGDFPNFOJNRGTSP-MLWJPKLSSA-N
MW267.12 g/mol
LogP1.51
Rot. Bonds4

About methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate

methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate (PubChem CID 100971142) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate
PubChem CID100971142
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Namemethyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate
SMILESCOC(=O)[C@@H](OC(=O)C(C)Br)C(C)C
InChIInChI=1S/C9H15BrO4/c1-5(2)7(9(12)13-4)14-8(11)6(3)10/h5-7H,1-4H3/t6?,7-/m0/s1
InChIKeyGDFPNFOJNRGTSP-MLWJPKLSSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 163043863
methyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11128611
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate
CID 82110652
2-bromopropanoyloxymethyl 2-bromopropanoate
CID 146451354
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
phosphanyl 2-bromopropanoate
CID 22086776
dimethyl 2-[[(2S)-2-acetyloxy-3-methylbutanoyl]amino]propanedioate
CID 10968213
[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 100997051
dimethyl (2R,3R)-2-hydroxy-3-[(2R)-3-methylbutan-2-yl]oxybutanedioate
CID 101225713
2-bromopropanoic acid;methoxymethane
CID 159963674
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-methylpropanoate;titanium
CID 174633551

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate (CID 100971142) is methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate is COC(=O)[C@@H](OC(=O)C(C)Br)C(C)C.
What is the InChIKey of methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate?
The InChIKey is GDFPNFOJNRGTSP-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-5(2)7(9(12)13-4)14-8(11)6(3)10/h5-7H,1-4H3/t6?,7-/m0/s1.
What are the key properties of methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate?
methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate has a molecular weight of 267.12 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-bromopropanoyloxy)-3-methylbutanoate is sourced from PubChem (CID 100971142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).