tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate

C11H21BrO3 — CID 134896082

IUPACtert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
SMILESCC(C)[C@@H](O)[C@](C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21BrO3/c1-7(2)8(13)11(6,12)9(14)15-10(3,4)5/h7-8,13H,1-6H3/t8-,11+/m1/s1
InChIKeyKAQGAILOCRNEOJ-KCJUWKMLSA-N
MW281.19 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate

tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate (PubChem CID 134896082) has the molecular formula C11H21BrO3 and a molecular weight of 281.19 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
PubChem CID134896082
Molecular FormulaC11H21BrO3
Molecular Weight281.19 g/mol
Exact Mass280.07
IUPAC Nametert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate
SMILESCC(C)[C@@H](O)[C@](C)(Br)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21BrO3/c1-7(2)8(13)11(6,12)9(14)15-10(3,4)5/h7-8,13H,1-6H3/t8-,11+/m1/s1
InChIKeyKAQGAILOCRNEOJ-KCJUWKMLSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate 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 tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate (CID 134896082) is tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate is CC(C)[C@@H](O)[C@](C)(Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
The InChIKey is KAQGAILOCRNEOJ-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H21BrO3/c1-7(2)8(13)11(6,12)9(14)15-10(3,4)5/h7-8,13H,1-6H3/t8-,11+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate?
tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate has a molecular weight of 281.19 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-bromo-3-hydroxy-2,4-dimethylpentanoate is sourced from PubChem (CID 134896082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).