methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate

C16H15BrO3 — CID 72545735

IUPACmethyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO3/c1-20-16(19)14(11-5-3-2-4-6-11)15(18)12-7-9-13(17)10-8-12/h2-10,14-15,18H,1H3/t14-,15-/m0/s1
InChIKeySTENKBIKKXPAHD-GJZGRUSLSA-N
MW335.20 g/mol
LogP3.44
Rot. Bonds4

About methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate

methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate (PubChem CID 72545735) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
PubChem CID72545735
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Namemethyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrO3/c1-20-16(19)14(11-5-3-2-4-6-11)15(18)12-7-9-13(17)10-8-12/h2-10,14-15,18H,1H3/t14-,15-/m0/s1
InChIKeySTENKBIKKXPAHD-GJZGRUSLSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
methyl (2R,3R)-2-(4-bromophenyl)-6,6,6-trifluoro-5-oxo-3-phenylhexanoate
CID 162536905
methyl (2S,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoate
CID 638407
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl 3-iodo-2,3-diphenylpropanoate
CID 10451510
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate (CID 72545735) is methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate is COC(=O)[C@@H](c1ccccc1)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate?
The InChIKey is STENKBIKKXPAHD-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H15BrO3/c1-20-16(19)14(11-5-3-2-4-6-11)15(18)12-7-9-13(17)10-8-12/h2-10,14-15,18H,1H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate?
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate has a molecular weight of 335.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 72545735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).