methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate

C13H17BrO3 — CID 62394591

IUPACmethyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-4-11(12(15)17-3)13(2,16)9-5-7-10(14)8-6-9/h5-8,11,16H,4H2,1-3H3
InChIKeyUBPLEEATGMEWFF-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.86
Rot. Bonds4

About methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate

methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate (PubChem CID 62394591) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
PubChem CID62394591
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Namemethyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO3/c1-4-11(12(15)17-3)13(2,16)9-5-7-10(14)8-6-9/h5-8,11,16H,4H2,1-3H3
InChIKeyUBPLEEATGMEWFF-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-bromo-2-fluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 82972914
methyl 3-(3,4-difluorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394404
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
CID 107707781
2-(4-bromophenyl)-3-methylpentan-2-ol
CID 79445926
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
methyl 3-(2,5-dichlorophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394589
ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
CID 62394361
methyl 2-ethyl-3-hydroxy-3-phenylpentanoate
CID 62394588
ethyl 2-ethyl-3-hydroxy-3-(4-propoxyphenyl)butanoate
CID 62394724
(2S)-3-amino-2-(4-bromophenyl)butan-2-ol
CID 153252372
methyl 2-amino-2-(4-bromophenyl)butanoate
CID 60795428
tert-butyl (2R,3R)-3-(4-bromophenyl)-2-formamido-3-hydroxybutanoate
CID 139188459

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate (CID 62394591) is methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate is CCC(C(=O)OC)C(C)(O)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate?
The InChIKey is UBPLEEATGMEWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-11(12(15)17-3)13(2,16)9-5-7-10(14)8-6-9/h5-8,11,16H,4H2,1-3H3.
What are the key properties of methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate?
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate has a molecular weight of 301.18 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 62394591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).