methyl (3S)-4-bromo-3-hydroxybutanoate

C5H9BrO3 — CID 11960268

IUPACmethyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCOC(=O)C[C@H](O)CBr
InChIInChI=1S/C5H9BrO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m0/s1
InChIKeyMBBQAVVBESBLGH-BYPYZUCNSA-N
MW197.03 g/mol
LogP0.31
Rot. Bonds3

About methyl (3S)-4-bromo-3-hydroxybutanoate

methyl (3S)-4-bromo-3-hydroxybutanoate (PubChem CID 11960268) has the molecular formula C5H9BrO3 and a molecular weight of 197.03 g/mol. Its IUPAC name is methyl (3S)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-bromo-3-hydroxybutanoate
PubChem CID11960268
Molecular FormulaC5H9BrO3
Molecular Weight197.03 g/mol
Exact Mass195.97
IUPAC Namemethyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCOC(=O)C[C@H](O)CBr
InChIInChI=1S/C5H9BrO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m0/s1
InChIKeyMBBQAVVBESBLGH-BYPYZUCNSA-N
XLogP0.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.31
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 (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-4-bromo-3-hydroxybutanoate (CID 11960268) is methyl (3S)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-4-bromo-3-hydroxybutanoate is COC(=O)C[C@H](O)CBr.
What is the InChIKey of methyl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is MBBQAVVBESBLGH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9BrO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of methyl (3S)-4-bromo-3-hydroxybutanoate?
methyl (3S)-4-bromo-3-hydroxybutanoate has a molecular weight of 197.03 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 11960268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).