ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate

C12H13BrO3 — CID 101364316

IUPACethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(Br)C(=O)c1ccccc1
InChIInChI=1S/C12H13BrO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t12-/m0/s1
InChIKeyTVAGRICZFOETCO-LBPRGKRZSA-N
MW285.14 g/mol
LogP2.59
Rot. Bonds4

About ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate

ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 101364316) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
PubChem CID101364316
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(Br)C(=O)c1ccccc1
InChIInChI=1S/C12H13BrO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t12-/m0/s1
InChIKeyTVAGRICZFOETCO-LBPRGKRZSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.59
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 (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
CID 167629285
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate (CID 101364316) is ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](C)(Br)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is TVAGRICZFOETCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-16-11(15)12(2,13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 285.14 g/mol, XLogP of 2.59, 4 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-oxo-3-phenylpropanoate is sourced from PubChem (CID 101364316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).