benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate

C17H27BrO3Si — CID 141383140

IUPACbenzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CBr)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H27BrO3Si/c1-17(2,3)22(4,5)21-15(12-18)11-16(19)20-13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyOVRKLYBTRHJHOB-HNNXBMFYSA-N
MW387.39 g/mol
LogP4.91
Rot. Bonds7

About benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate

benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate (PubChem CID 141383140) has the molecular formula C17H27BrO3Si and a molecular weight of 387.39 g/mol. Its IUPAC name is benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
PubChem CID141383140
Molecular FormulaC17H27BrO3Si
Molecular Weight387.39 g/mol
Exact Mass386.09
IUPAC Namebenzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
SMILESCC(C)(C)[Si](C)(C)O[C@H](CBr)CC(=O)OCc1ccccc1
InChIInChI=1S/C17H27BrO3Si/c1-17(2,3)22(4,5)21-15(12-18)11-16(19)20-13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1
InChIKeyOVRKLYBTRHJHOB-HNNXBMFYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.91
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

benzyl 3-[tert-butyl(dimethyl)silyl]oxy-6-dimethoxyphosphoryl-5-oxohexanoate
CID 57057471
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl 3-hydroperoxy-4-phenylbutanoate;ethane;formaldehyde
CID 159883415
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl 3-phenylpropanoate
CID 102575732
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
benzyl 5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylpentanoate
CID 156621112
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
methyl 4-bromo-3-phenylmethoxybutanoate
CID 23256163

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The IUPAC name of benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate (CID 141383140) is benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate.
What is the SMILES notation for benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The canonical SMILES for benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate is CC(C)(C)[Si](C)(C)O[C@H](CBr)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
The InChIKey is OVRKLYBTRHJHOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27BrO3Si/c1-17(2,3)22(4,5)21-15(12-18)11-16(19)20-13-14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate?
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate has a molecular weight of 387.39 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate is sourced from PubChem (CID 141383140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).