dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate

C6H9BrO5 — CID 45116933

IUPACdimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@@H](Br)C(=O)OC
InChIInChI=1S/C6H9BrO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,1-2H3/t3-,4+/m1/s1
InChIKeyXYDORVLTGSLFMB-DMTCNVIQSA-N
MW241.04 g/mol
LogP-0.54
Rot. Bonds3

About dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate

dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate (PubChem CID 45116933) has the molecular formula C6H9BrO5 and a molecular weight of 241.04 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
PubChem CID45116933
Molecular FormulaC6H9BrO5
Molecular Weight241.04 g/mol
Exact Mass239.96
IUPAC Namedimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate
SMILESCOC(=O)[C@@H](O)[C@@H](Br)C(=O)OC
InChIInChI=1S/C6H9BrO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,1-2H3/t3-,4+/m1/s1
InChIKeyXYDORVLTGSLFMB-DMTCNVIQSA-N
XLogP-0.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-2,4-dibromo-3-hydroxybutanoate
CID 14168305
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2S)-3,3-difluoro-2-hydroxypropanoate
CID 178200832
methyl (2S,3R)-2,3,4-tribromobutanoate
CID 98084970
methyl (2R,3R)-2,3,4-tribromobutanoate
CID 98084971
methyl 3-amino-2-hydroxybutanoate;hydrochloride
CID 135262653
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
copper(1+);2,3-dihydroxy-4-methoxy-4-oxobutanoate
CID 175450123
methyl (2S,3R)-2-hydroxy-3-methylpentanoate
CID 13262415
methyl (2R,3R)-2-hydroxy-3-methylpentanoate
CID 13262413

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate?
The IUPAC name of dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate (CID 45116933) is dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate is COC(=O)[C@@H](O)[C@@H](Br)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate?
The InChIKey is XYDORVLTGSLFMB-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H9BrO5/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,8H,1-2H3/t3-,4+/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate?
dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate has a molecular weight of 241.04 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-bromo-3-hydroxybutanedioate is sourced from PubChem (CID 45116933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).