ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate

C7H11BrO3 — CID 101364312

IUPACethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(Br)C(C)=O
InChIInChI=1S/C7H11BrO3/c1-4-11-6(10)7(3,8)5(2)9/h4H2,1-3H3/t7-/m0/s1
InChIKeyOZXUTTHKNBKELZ-ZETCQYMHSA-N
MW223.07 g/mol
LogP1.29
Rot. Bonds3

About ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate

ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate (PubChem CID 101364312) has the molecular formula C7H11BrO3 and a molecular weight of 223.07 g/mol. Its IUPAC name is ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
PubChem CID101364312
Molecular FormulaC7H11BrO3
Molecular Weight223.07 g/mol
Exact Mass221.99
IUPAC Nameethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(Br)C(C)=O
InChIInChI=1S/C7H11BrO3/c1-4-11-6(10)7(3,8)5(2)9/h4H2,1-3H3/t7-/m0/s1
InChIKeyOZXUTTHKNBKELZ-ZETCQYMHSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Ethyl 4-bromo-3-oxobutanoate
CID 575284
Ethyl 4-bromo-3-oxopentanoate
CID 12780443
Methyl 4-bromo-2,2-dimethyl-3-oxobutanoate
CID 15577086
Ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate
CID 12822309
Ethyl (2-bromo-2-methylpropionyl)acetate
CID 10933510
Ethyl 2-bromo-2-methylbutanoate
CID 220969
Ethyl 2-bromo-3-oxobutanoate
CID 11206579
Ethyl 2-bromo-2-methyl-3-oxobutanoate
CID 12546326
Malonic acid, bromoethyl-, diethyl ester
CID 141469
Ethyl 2-acetyl-2-bromobutyrate
CID 11009975
Butanoic acid, 3-bromo-3-methyl-2-oxo-, ethyl ester
CID 11096200
2,2-Dibromo-3-oxo-butyric acid ethyl ester
CID 11231534

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate (CID 101364312) is ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate is CCOC(=O)[C@@](C)(Br)C(C)=O.
What is the InChIKey of ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate?
The InChIKey is OZXUTTHKNBKELZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11BrO3/c1-4-11-6(10)7(3,8)5(2)9/h4H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate?
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate has a molecular weight of 223.07 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 101364312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).