[(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'}

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Related Compounds

(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
[6-[tert-butyl(dimethyl)silyl]oxy-2-nitrohexan-3-yl] acetate
CID 11580562
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
[2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropoxy]-tert-butyl-dimethylsilane
CID 125380572
(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylheptan-2-one
CID 11043924
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
[(1R)-1-[(2S,3aR,5R,6aR)-5-[(1R)-1-acetyloxy-2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxyethyl] acetate
CID 102182234
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
methyl 3-[2-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2,2-dimethylpropanoate
CID 178027599
methyl (2R,3R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutanoate
CID 134934318
[(2R,3S)-1-[(4-bromophenyl)methoxy]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-en-2-yl] acetate
CID 10718662

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).