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

C6H11BrO3 — CID 2733694

IUPACethyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CBr
InChIInChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyAIZRKZQHJNWBEI-YFKPBYRVSA-N
MW211.05 g/mol
LogP0.70
Rot. Bonds4

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

ethyl (3S)-4-bromo-3-hydroxybutanoate (PubChem CID 2733694) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is ethyl (3S)-4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-bromo-3-hydroxybutanoate
PubChem CID2733694
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Nameethyl (3S)-4-bromo-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)CBr
InChIInChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKeyAIZRKZQHJNWBEI-YFKPBYRVSA-N
XLogP0.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3S)-4-bromo-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-4-bromo-3-hydroxybutanoate (CID 2733694) is ethyl (3S)-4-bromo-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-4-bromo-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-4-bromo-3-hydroxybutanoate is CCOC(=O)C[C@H](O)CBr.
What is the InChIKey of ethyl (3S)-4-bromo-3-hydroxybutanoate?
The InChIKey is AIZRKZQHJNWBEI-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of ethyl (3S)-4-bromo-3-hydroxybutanoate?
ethyl (3S)-4-bromo-3-hydroxybutanoate has a molecular weight of 211.05 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 2733694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).