methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate

C5H7Br2ClO2 — CID 131854470

IUPACmethyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
SMILESCOC(=O)[C@@H](Br)[C@@](C)(Cl)Br
InChIInChI=1S/C5H7Br2ClO2/c1-5(7,8)3(6)4(9)10-2/h3H,1-2H3/t3-,5-/m1/s1
InChIKeyRMZLRCZNJXWNHU-NQXXGFSBSA-N
MW294.37 g/mol
LogP2.27
Rot. Bonds2

About methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate

methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate (PubChem CID 131854470) has the molecular formula C5H7Br2ClO2 and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
PubChem CID131854470
Molecular FormulaC5H7Br2ClO2
Molecular Weight294.37 g/mol
Exact Mass291.85
IUPAC Namemethyl (2R,3S)-2,3-dibromo-3-chlorobutanoate
SMILESCOC(=O)[C@@H](Br)[C@@](C)(Cl)Br
InChIInChI=1S/C5H7Br2ClO2/c1-5(7,8)3(6)4(9)10-2/h3H,1-2H3/t3-,5-/m1/s1
InChIKeyRMZLRCZNJXWNHU-NQXXGFSBSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3,3,3-trifluoropropanoate
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methyl 2-bromo-2-chloropropanoate
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methyl (2S)-2,3,3,3-tetrachloropropanoate
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methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
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dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
2,2-dibromo-2-chloroacetamide
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methyl (2R)-4,4,4-trichloro-2-methylbutanoate
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methyl 3-fluoro-2-hydroxy-3-methylbutanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate?
The IUPAC name of methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate (CID 131854470) is methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate.
What is the SMILES notation for methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate?
The canonical SMILES for methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate is COC(=O)[C@@H](Br)[C@@](C)(Cl)Br.
What is the InChIKey of methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate?
The InChIKey is RMZLRCZNJXWNHU-NQXXGFSBSA-N. The full InChI is InChI=1S/C5H7Br2ClO2/c1-5(7,8)3(6)4(9)10-2/h3H,1-2H3/t3-,5-/m1/s1.
What are the key properties of methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate?
methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate has a molecular weight of 294.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-dibromo-3-chlorobutanoate is sourced from PubChem (CID 131854470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).