[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate

C12H25BrO3Si — CID 23254785

IUPAC[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)Br
InChIInChI=1S/C12H25BrO3Si/c1-9(13)11(16-10(2)14)8-15-17(6,7)12(3,4)5/h9,11H,8H2,1-7H3/t9-,11+/m0/s1
InChIKeyNXMPGESMSDJQTE-GXSJLCMTSA-N
MW325.32 g/mol
LogP3.72
Rot. Bonds5

About [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate

[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate (PubChem CID 23254785) has the molecular formula C12H25BrO3Si and a molecular weight of 325.32 g/mol. Its IUPAC name is [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
PubChem CID23254785
Molecular FormulaC12H25BrO3Si
Molecular Weight325.32 g/mol
Exact Mass324.08
IUPAC Name[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)Br
InChIInChI=1S/C12H25BrO3Si/c1-9(13)11(16-10(2)14)8-15-17(6,7)12(3,4)5/h9,11H,8H2,1-7H3/t9-,11+/m0/s1
InChIKeyNXMPGESMSDJQTE-GXSJLCMTSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate 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 [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate (CID 23254785) is [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate is CC(=O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C)Br.
What is the InChIKey of [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate?
The InChIKey is NXMPGESMSDJQTE-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H25BrO3Si/c1-9(13)11(16-10(2)14)8-15-17(6,7)12(3,4)5/h9,11H,8H2,1-7H3/t9-,11+/m0/s1.
What are the key properties of [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate?
[(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate has a molecular weight of 325.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-bromo-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] acetate is sourced from PubChem (CID 23254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).