dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

C15H17BrO6 — CID 102075378

IUPACdimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@](O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C15H17BrO6/c1-9(17)8-15(20,14(19)22-3)12(13(18)21-2)10-4-6-11(16)7-5-10/h4-7,12,20H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyKHMIEEVMKMHULJ-IUODEOHRSA-N
MW373.20 g/mol
LogP1.59
Rot. Bonds6

About dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (PubChem CID 102075378) has the molecular formula C15H17BrO6 and a molecular weight of 373.20 g/mol. Its IUPAC name is dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
PubChem CID102075378
Molecular FormulaC15H17BrO6
Molecular Weight373.20 g/mol
Exact Mass372.02
IUPAC Namedimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCOC(=O)[C@@H](c1ccc(Br)cc1)[C@](O)(CC(C)=O)C(=O)OC
InChIInChI=1S/C15H17BrO6/c1-9(17)8-15(20,14(19)22-3)12(13(18)21-2)10-4-6-11(16)7-5-10/h4-7,12,20H,8H2,1-3H3/t12-,15-/m1/s1
InChIKeyKHMIEEVMKMHULJ-IUODEOHRSA-N
XLogP1.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 4-amino-2-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-4-oxobutanoate
CID 126577006
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
CID 14314190
methyl 2-(4-bromophenyl)-2-[(2-chloro-2-fluoroacetyl)amino]acetate
CID 166427854
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The IUPAC name of dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (CID 102075378) is dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The canonical SMILES for dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is COC(=O)[C@@H](c1ccc(Br)cc1)[C@](O)(CC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The InChIKey is KHMIEEVMKMHULJ-IUODEOHRSA-N. The full InChI is InChI=1S/C15H17BrO6/c1-9(17)8-15(20,14(19)22-3)12(13(18)21-2)10-4-6-11(16)7-5-10/h4-7,12,20H,8H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate has a molecular weight of 373.20 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 102075378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).