methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate

C7H13BrO3 — CID 142645729

IUPACmethyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@H](Br)[C@H](O)C(C)C
InChIInChI=1S/C7H13BrO3/c1-4(2)6(9)5(8)7(10)11-3/h4-6,9H,1-3H3/t5-,6-/m1/s1
InChIKeyMUMBQSCIKJLIRE-PHDIDXHHSA-N
MW225.08 g/mol
LogP0.94
Rot. Bonds3

About methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate

methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate (PubChem CID 142645729) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate
PubChem CID142645729
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Namemethyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@H](Br)[C@H](O)C(C)C
InChIInChI=1S/C7H13BrO3/c1-4(2)6(9)5(8)7(10)11-3/h4-6,9H,1-3H3/t5-,6-/m1/s1
InChIKeyMUMBQSCIKJLIRE-PHDIDXHHSA-N
XLogP0.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate (CID 142645729) is methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate is COC(=O)[C@H](Br)[C@H](O)C(C)C.
What is the InChIKey of methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate?
The InChIKey is MUMBQSCIKJLIRE-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-4(2)6(9)5(8)7(10)11-3/h4-6,9H,1-3H3/t5-,6-/m1/s1.
What are the key properties of methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate?
methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate has a molecular weight of 225.08 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-bromo-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 142645729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).