ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate

C12H15BrO3 — CID 11500207

IUPACethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)[C@H](Br)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H15BrO3/c1-3-16-11(14)10(13)12(2,15)9-7-5-4-6-8-9/h4-8,10,15H,3H2,1-2H3/t10-,12-/m0/s1
InChIKeyGGPBPHMJGWNHCU-JQWIXIFHSA-N
MW287.15 g/mol
LogP2.22
Rot. Bonds4

About ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate

ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate (PubChem CID 11500207) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
PubChem CID11500207
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)[C@H](Br)[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H15BrO3/c1-3-16-11(14)10(13)12(2,15)9-7-5-4-6-8-9/h4-8,10,15H,3H2,1-2H3/t10-,12-/m0/s1
InChIKeyGGPBPHMJGWNHCU-JQWIXIFHSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-4-hydroxy-4-phenylpentanoic acid
CID 113360333
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-bromo-2-triphenylsilylacetate
CID 134832270
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate?
The IUPAC name of ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate (CID 11500207) is ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate is CCOC(=O)[C@H](Br)[C@@](C)(O)c1ccccc1.
What is the InChIKey of ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate?
The InChIKey is GGPBPHMJGWNHCU-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-16-11(14)10(13)12(2,15)9-7-5-4-6-8-9/h4-8,10,15H,3H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate?
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate has a molecular weight of 287.15 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 11500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).