methyl 3-(2-bromophenyl)-3-hydroxybutanoate

C11H13BrO3 — CID 171366058

IUPACmethyl 3-(2-bromophenyl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)c1ccccc1Br
InChIInChI=1S/C11H13BrO3/c1-11(14,7-10(13)15-2)8-5-3-4-6-9(8)12/h3-6,14H,7H2,1-2H3
InChIKeyOYFJZBFEEUPVMP-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.22
Rot. Bonds3

About methyl 3-(2-bromophenyl)-3-hydroxybutanoate

methyl 3-(2-bromophenyl)-3-hydroxybutanoate (PubChem CID 171366058) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 3-(2-bromophenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromophenyl)-3-hydroxybutanoate
PubChem CID171366058
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 3-(2-bromophenyl)-3-hydroxybutanoate
SMILESCOC(=O)CC(C)(O)c1ccccc1Br
InChIInChI=1S/C11H13BrO3/c1-11(14,7-10(13)15-2)8-5-3-4-6-9(8)12/h3-6,14H,7H2,1-2H3
InChIKeyOYFJZBFEEUPVMP-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-amino-3-(2-bromophenyl)-3-methylhexanoate
CID 66098993
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
2-(2-bromophenyl)-1-(ethylamino)propan-2-ol
CID 62773972
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
CID 125467754
(3R)-N-[(2S)-2-(2-bromophenyl)-2-hydroxypropyl]-3,4-dimethylpentanamide
CID 100701953
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333
methyl 2-(2-bromophenyl)-2-hydroxy-2-thiophen-2-ylacetate
CID 171477878
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
CID 174811671
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026165

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromophenyl)-3-hydroxybutanoate?
The IUPAC name of methyl 3-(2-bromophenyl)-3-hydroxybutanoate (CID 171366058) is methyl 3-(2-bromophenyl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(2-bromophenyl)-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(2-bromophenyl)-3-hydroxybutanoate is COC(=O)CC(C)(O)c1ccccc1Br.
What is the InChIKey of methyl 3-(2-bromophenyl)-3-hydroxybutanoate?
The InChIKey is OYFJZBFEEUPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(14,7-10(13)15-2)8-5-3-4-6-9(8)12/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 3-(2-bromophenyl)-3-hydroxybutanoate?
methyl 3-(2-bromophenyl)-3-hydroxybutanoate has a molecular weight of 273.13 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromophenyl)-3-hydroxybutanoate is sourced from PubChem (CID 171366058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).