ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate

C7H13BrO3 — CID 57342581

IUPACethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@](O)(CC)CBr
InChIInChI=1S/C7H13BrO3/c1-3-7(10,5-8)6(9)11-4-2/h10H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWOBCZCYWISVNQX-ZETCQYMHSA-N
MW225.08 g/mol
LogP1.09
Rot. Bonds4

About ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate

ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate (PubChem CID 57342581) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
PubChem CID57342581
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Nameethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@](O)(CC)CBr
InChIInChI=1S/C7H13BrO3/c1-3-7(10,5-8)6(9)11-4-2/h10H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyWOBCZCYWISVNQX-ZETCQYMHSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dibromobutanoate
CID 11265786
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
(1-ethoxy-3-ethyl-2-hydroxy-3-methyl-1-oxopentan-2-yl)phosphonic acid
CID 88616081
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate (CID 57342581) is ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate is CCOC(=O)[C@](O)(CC)CBr.
What is the InChIKey of ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate?
The InChIKey is WOBCZCYWISVNQX-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-3-7(10,5-8)6(9)11-4-2/h10H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate?
ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate has a molecular weight of 225.08 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate is sourced from PubChem (CID 57342581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).