methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate

C12H13BrO4 — CID 11822736

IUPACmethyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H](Br)c1ccccc1
InChIInChI=1S/C12H13BrO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyXPWFZMWUCFUFNM-GHMZBOCLSA-N
MW301.14 g/mol
LogP2.23
Rot. Bonds4

About methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate

methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate (PubChem CID 11822736) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate
PubChem CID11822736
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namemethyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@H](Br)c1ccccc1
InChIInChI=1S/C12H13BrO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11-/m1/s1
InChIKeyXPWFZMWUCFUFNM-GHMZBOCLSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate (CID 11822736) is methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate is COC(=O)[C@H](OC(C)=O)[C@H](Br)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate?
The InChIKey is XPWFZMWUCFUFNM-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate?
methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate has a molecular weight of 301.14 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-acetyloxy-3-bromo-3-phenylpropanoate is sourced from PubChem (CID 11822736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).