methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate

C10H11BrO3 — CID 99866628

IUPACmethyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)[C@](O)(CBr)c1ccccc1
InChIInChI=1S/C10H11BrO3/c1-14-9(12)10(13,7-11)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3/t10-/m0/s1
InChIKeyMUURPDGZFXFWQI-JTQLQIEISA-N
MW259.10 g/mol
LogP1.44
Rot. Bonds3

About methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate

methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate (PubChem CID 99866628) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
PubChem CID99866628
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Namemethyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
SMILESCOC(=O)[C@](O)(CBr)c1ccccc1
InChIInChI=1S/C10H11BrO3/c1-14-9(12)10(13,7-11)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3/t10-/m0/s1
InChIKeyMUURPDGZFXFWQI-JTQLQIEISA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.44
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

methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
dimethyl (2E,4E)-7-hydroxy-7-phenylocta-2,4-dienedioate
CID 132551860
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl (2R)-4-bromo-2-isocyano-2-phenylbutanoate
CID 125474496
methyl (2R,3R)-3-fluoro-2-hydroxy-2-methyl-3-phenylbutanoate
CID 23234237
CID 91481469
CID 91481469
methyl 2-hydroxy-4,4-dimethyl-3-oxo-2-phenylpentanoate
CID 24976781
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate (CID 99866628) is methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate is COC(=O)[C@](O)(CBr)c1ccccc1.
What is the InChIKey of methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate?
The InChIKey is MUURPDGZFXFWQI-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11BrO3/c1-14-9(12)10(13,7-11)8-5-3-2-4-6-8/h2-6,13H,7H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate?
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate has a molecular weight of 259.10 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 99866628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).