ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate

C13H17BrO3 — CID 62397796

IUPACethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1ccccc1Br
InChIInChI=1S/C13H17BrO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8,11,15H,4H2,1-3H3
InChIKeyZGLSYIBZYBIMEH-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.07
Rot. Bonds4

About ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate

ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate (PubChem CID 62397796) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
PubChem CID62397796
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)C(O)c1ccccc1Br
InChIInChI=1S/C13H17BrO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8,11,15H,4H2,1-3H3
InChIKeyZGLSYIBZYBIMEH-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 102280536
ethyl 3-(2-ethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62396996
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 3-(2-bromophenyl)butanoate
CID 21217383
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate (CID 62397796) is ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)C(O)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is ZGLSYIBZYBIMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-17-12(16)13(2,3)11(15)9-7-5-6-8-10(9)14/h5-8,11,15H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate?
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 301.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 62397796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).