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

C12H14O4 — CID 131869499

IUPACethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-3-16-11(14)12(2,15)10(13)9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/t12-/m0/s1
InChIKeyMAFHQANLQIYABF-LBPRGKRZSA-N
MW222.24 g/mol
LogP1.18
Rot. Bonds4

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

ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate (PubChem CID 131869499) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
PubChem CID131869499
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C)(O)C(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-3-16-11(14)12(2,15)10(13)9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/t12-/m0/s1
InChIKeyMAFHQANLQIYABF-LBPRGKRZSA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
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
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
CID 11403242
2-bromo-2-methyl-1-phenylpropan-1-one;ethyl 3-bromo-3-methyl-2-oxobutanoate
CID 167629285
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate
CID 11824542
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate (CID 131869499) is ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](C)(O)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate?
The InChIKey is MAFHQANLQIYABF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-16-11(14)12(2,15)10(13)9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate has a molecular weight of 222.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 131869499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).