ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate

C11H12BrFO3 — CID 101158378

IUPACethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H12BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3/t9-,11+/m0/s1
InChIKeyOBDWXYGIANNMQE-GXSJLCMTSA-N
MW291.12 g/mol
LogP2.34
Rot. Bonds4

About ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate

ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate (PubChem CID 101158378) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
PubChem CID101158378
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Nameethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(Br)[C@@H](O)c1ccccc1
InChIInChI=1S/C11H12BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3/t9-,11+/m0/s1
InChIKeyOBDWXYGIANNMQE-GXSJLCMTSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-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 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
3-O-tert-butyl 1-O,1-O-diethyl (2S,3S)-1-fluoro-2-phenylbutane-1,1,3-tricarboxylate
CID 102488380

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate (CID 101158378) is ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate is CCOC(=O)[C@@](F)(Br)[C@@H](O)c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate?
The InChIKey is OBDWXYGIANNMQE-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7,9,14H,2H2,1H3/t9-,11+/m0/s1.
What are the key properties of ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate?
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate has a molecular weight of 291.12 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 101158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).