benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate

C22H29BrO3Si — CID 153349520

IUPACbenzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29BrO3Si/c1-22(2,3)27(4,5)25-16-19(23)21(24)26-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,16H2,1-5H3/t19-/m0/s1
InChIKeyJDKGPOHKTAELMS-IBGZPJMESA-N
MW449.46 g/mol
LogP6.10
Rot. Bonds7

About benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate

benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate (PubChem CID 153349520) has the molecular formula C22H29BrO3Si and a molecular weight of 449.46 g/mol. Its IUPAC name is benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
PubChem CID153349520
Molecular FormulaC22H29BrO3Si
Molecular Weight449.46 g/mol
Exact Mass448.11
IUPAC Namebenzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29BrO3Si/c1-22(2,3)27(4,5)25-16-19(23)21(24)26-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,16H2,1-5H3/t19-/m0/s1
InChIKeyJDKGPOHKTAELMS-IBGZPJMESA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 56.10
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

benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl 2-bromopentanoate
CID 19603754
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856
N-benzhydryl-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]hydroxylamine
CID 134925763

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The IUPAC name of benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate (CID 153349520) is benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate.
What is the SMILES notation for benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The canonical SMILES for benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate is CC(C)(C)[Si](C)(C)OC[C@H](Br)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
The InChIKey is JDKGPOHKTAELMS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29BrO3Si/c1-22(2,3)27(4,5)25-16-19(23)21(24)26-20(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,19-20H,16H2,1-5H3/t19-/m0/s1.
What are the key properties of benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate?
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate has a molecular weight of 449.46 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate is sourced from PubChem (CID 153349520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).