diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate

C15H19BrO4 — CID 7046713

IUPACdiethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
SMILESCCOC(=O)[C@H](Br)[C@@H](C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C15H19BrO4/c1-4-19-14(17)12(13(16)15(18)20-5-2)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyMNVZOGWIMOUWDL-QWHCGFSZSA-N
MW343.22 g/mol
LogP2.97
Rot. Bonds6

About diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate

diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate (PubChem CID 7046713) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
PubChem CID7046713
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Namediethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
SMILESCCOC(=O)[C@H](Br)[C@@H](C(=O)OCC)c1ccc(C)cc1
InChIInChI=1S/C15H19BrO4/c1-4-19-14(17)12(13(16)15(18)20-5-2)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1
InChIKeyMNVZOGWIMOUWDL-QWHCGFSZSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 92860865
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethyl 2-bromo-2-(4-hydroxyphenyl)acetate
CID 88979124
ethyl (2S)-2-(4-aminophenyl)-2-bromoacetate
CID 97296459
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 2-[1-(4-methylphenyl)propylamino]propanoate
CID 54960073
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The IUPAC name of diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate (CID 7046713) is diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The canonical SMILES for diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate is CCOC(=O)[C@H](Br)[C@@H](C(=O)OCC)c1ccc(C)cc1.
What is the InChIKey of diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The InChIKey is MNVZOGWIMOUWDL-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-4-19-14(17)12(13(16)15(18)20-5-2)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate has a molecular weight of 343.22 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate is sourced from PubChem (CID 7046713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).