[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid

C24H40BNO4Si — CID 91563314

IUPAC[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CCO[Si](C)(C)C(C)(C)C)(C(=O)CC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H40BNO4Si/c1-23(2,3)31(5,6)30-17-14-24(12-15-26(16-13-24)25(4)29)22(28)19-21(27)18-20-10-8-7-9-11-20/h7-11,29H,12-19H2,1-6H3
InChIKeyHISYMVMKIYXFSQ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.36
Rot. Bonds10

About [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid

[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid (PubChem CID 91563314) has the molecular formula C24H40BNO4Si and a molecular weight of 445.49 g/mol. Its IUPAC name is [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid
PubChem CID91563314
Molecular FormulaC24H40BNO4Si
Molecular Weight445.49 g/mol
Exact Mass445.28
IUPAC Name[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CCO[Si](C)(C)C(C)(C)C)(C(=O)CC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H40BNO4Si/c1-23(2,3)31(5,6)30-17-14-24(12-15-26(16-13-24)25(4)29)22(28)19-21(27)18-20-10-8-7-9-11-20/h7-11,29H,12-19H2,1-6H3
InChIKeyHISYMVMKIYXFSQ-UHFFFAOYSA-N
XLogP4.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-methoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 175692291
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
[tert-butyl(dimethyl)silyl] 2-phenylacetate
CID 528591
4-[tert-butyl(dimethyl)silyl]oxybutyl 3-phenylpropanoate
CID 11688619
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826
3-[tert-butyl(dimethyl)silyl]oxypropyl N-phenylcarbamate
CID 177244740
(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
CID 101096885
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
1-(4-benzylpiperazin-1-yl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 171484955

Frequently Asked Questions

What is the IUPAC name of [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid (CID 91563314) is [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CCO[Si](C)(C)C(C)(C)C)(C(=O)CC(=O)Cc2ccccc2)CC1.
What is the InChIKey of [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is HISYMVMKIYXFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BNO4Si/c1-23(2,3)31(5,6)30-17-14-24(12-15-26(16-13-24)25(4)29)22(28)19-21(27)18-20-10-8-7-9-11-20/h7-11,29H,12-19H2,1-6H3.
What are the key properties of [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid?
[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 445.49 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(3-oxo-4-phenylbutanoyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 91563314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).