benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate

C20H33NO4SSi — CID 101069850

IUPACbenzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
SMILESC[C@H]1CCC[C@@H](CC(=O)OCc2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C20H33NO4SSi/c1-17-9-8-12-19(21(17)26(23,24)13-14-27(2,3)4)15-20(22)25-16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3/t17-,19-/m0/s1
InChIKeyONPOYDFPIWJOTD-HKUYNNGSSA-N
MW411.64 g/mol
LogP4.03
Rot. Bonds8

About benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate

benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate (PubChem CID 101069850) has the molecular formula C20H33NO4SSi and a molecular weight of 411.64 g/mol. Its IUPAC name is benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
PubChem CID101069850
Molecular FormulaC20H33NO4SSi
Molecular Weight411.64 g/mol
Exact Mass411.19
IUPAC Namebenzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
SMILESC[C@H]1CCC[C@@H](CC(=O)OCc2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C
InChIInChI=1S/C20H33NO4SSi/c1-17-9-8-12-19(21(17)26(23,24)13-14-27(2,3)4)15-20(22)25-16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3/t17-,19-/m0/s1
InChIKeyONPOYDFPIWJOTD-HKUYNNGSSA-N
XLogP4.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2R,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate
CID 101069840
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-acetylpyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetate
CID 100993644
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-[(3S)-2-[tert-butyl(dimethyl)silyl]-1,1-dioxothiazetidin-3-yl]acetate
CID 12992568
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
CID 59404507
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
methyl 3-phenyl-1-(2-trimethylsilylethylsulfonyl)aziridine-2-carboxylate
CID 15370769
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate (CID 101069850) is benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate is C[C@H]1CCC[C@@H](CC(=O)OCc2ccccc2)N1S(=O)(=O)CC[Si](C)(C)C.
What is the InChIKey of benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate?
The InChIKey is ONPOYDFPIWJOTD-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H33NO4SSi/c1-17-9-8-12-19(21(17)26(23,24)13-14-27(2,3)4)15-20(22)25-16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,8-9,12-16H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate?
benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate has a molecular weight of 411.64 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,6S)-6-methyl-1-(2-trimethylsilylethylsulfonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 101069850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).