diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate

C24H31BrO5Si — CID 177463160

IUPACdiethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
SMILESCCOC(=O)C(Br)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H31BrO5Si/c1-6-28-22(26)20(25)21(23(27)29-7-2)30-31(24(3,4)5,18-14-10-8-11-15-18)19-16-12-9-13-17-19/h8-17,20-21H,6-7H2,1-5H3/t20?,21-/m1/s1
InChIKeyRTZQQEKQVAYNIN-BPGUCPLFSA-N
MW507.50 g/mol
LogP3.82
Rot. Bonds9

About diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate

diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate (PubChem CID 177463160) has the molecular formula C24H31BrO5Si and a molecular weight of 507.50 g/mol. Its IUPAC name is diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate.

Molecular Properties

Compound Namediethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
PubChem CID177463160
Molecular FormulaC24H31BrO5Si
Molecular Weight507.50 g/mol
Exact Mass506.11
IUPAC Namediethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate
SMILESCCOC(=O)C(Br)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C24H31BrO5Si/c1-6-28-22(26)20(25)21(23(27)29-7-2)30-31(24(3,4)5,18-14-10-8-11-15-18)19-16-12-9-13-17-19/h8-17,20-21H,6-7H2,1-5H3/t20?,21-/m1/s1
InChIKeyRTZQQEKQVAYNIN-BPGUCPLFSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl (2R,3R)-2-[tert-butyl(diphenyl)silyl]oxy-3-ethylbutanedioate
CID 102212939
ethyl (E,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-methylpent-2-enoate
CID 11153695
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl 2-bromo-2-triphenylsilylacetate
CID 134832270
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
[(2S)-2-[tert-butyl(diphenyl)silyl]oxytetradecyl] 2,2-dimethylpropanoate
CID 134839010
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
CID 91533261
ethyl (2R,3R,4R)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 101265935
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
ethyl (E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-4-oxooct-2-enoate
CID 11080652

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate?
The IUPAC name of diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate (CID 177463160) is diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate.
What is the SMILES notation for diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate?
The canonical SMILES for diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate is CCOC(=O)C(Br)[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate?
The InChIKey is RTZQQEKQVAYNIN-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H31BrO5Si/c1-6-28-22(26)20(25)21(23(27)29-7-2)30-31(24(3,4)5,18-14-10-8-11-15-18)19-16-12-9-13-17-19/h8-17,20-21H,6-7H2,1-5H3/t20?,21-/m1/s1.
What are the key properties of diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate?
diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate has a molecular weight of 507.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2-bromo-3-[tert-butyl(diphenyl)silyl]oxybutanedioate is sourced from PubChem (CID 177463160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).