dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate

C13H15BrO4 — CID 92860865

IUPACdimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
SMILESCOC(=O)[C@@H](Br)[C@@H](C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H15BrO4/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyHXZXTWVVTRPMGJ-QWRGUYRKSA-N
MW315.16 g/mol
LogP2.19
Rot. Bonds4

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

dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate (PubChem CID 92860865) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
PubChem CID92860865
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namedimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate
SMILESCOC(=O)[C@@H](Br)[C@@H](C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C13H15BrO4/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1
InChIKeyHXZXTWVVTRPMGJ-QWRGUYRKSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.19
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

diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl (2R,3R)-2,3-dibromo-3-phenylpropanoate
CID 6994239
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
methyl (2R,3R)-3-cyclohexyloxy-2-(4-methylphenyl)pent-4-enoate
CID 164579298
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The IUPAC name of dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate (CID 92860865) is dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate is COC(=O)[C@@H](Br)[C@@H](C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
The InChIKey is HXZXTWVVTRPMGJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-8-4-6-9(7-5-8)10(12(15)17-2)11(14)13(16)18-3/h4-7,10-11H,1-3H3/t10-,11-/m0/s1.
What are the key properties of dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate?
dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate has a molecular weight of 315.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-bromo-3-(4-methylphenyl)butanedioate is sourced from PubChem (CID 92860865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).