tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate

C31H47NO3Si — CID 146167060

IUPACtert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C31H47NO3Si/c1-25-21-22-32(29(33)35-30(2,3)4)26(24-25)16-14-15-23-34-36(31(5,6)7,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,17-20,25-26H,14-16,21-24H2,1-7H3/t25-,26-/m1/s1
InChIKeyPADXDPQXHNSCMT-CLJLJLNGSA-N
MW509.81 g/mol
LogP6.77
Rot. Bonds8

About tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate

tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate (PubChem CID 146167060) has the molecular formula C31H47NO3Si and a molecular weight of 509.81 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate
PubChem CID146167060
Molecular FormulaC31H47NO3Si
Molecular Weight509.81 g/mol
Exact Mass509.33
IUPAC Nametert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C31H47NO3Si/c1-25-21-22-32(29(33)35-30(2,3)4)26(24-25)16-14-15-23-34-36(31(5,6)7,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,17-20,25-26H,14-16,21-24H2,1-7H3/t25-,26-/m1/s1
InChIKeyPADXDPQXHNSCMT-CLJLJLNGSA-N
XLogP6.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.81
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,3S,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 10863327
Tert-butyl 4-(2-{[tert-butyldiphenylsilyl]oxy}ethyl)-4-fluoro-1-piperidinecarboxylate
CID 21096977
tert-Butyl (3S,4R)-3-(((tert-butyldimethylsilyl)oxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 140883215
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 155895440
tert-butyl (3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 173767540
Tert-butyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-difluoropiperidine-1-carboxylate
CID 177777799
(2S,3R)-1-(tert-Butoxycarbonyl)-2-(tert-butyldiphenylsilanyloxymethyl)-3-vinylpyrrolidine
CID 23726637
tert-butyl (2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-1-enylpyrrolidine-1-carboxylate
CID 134853097
tert-butyl (2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(4-octylphenyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 134853167
methyl (2S,3R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethyl-6-(3-hydroxypropyl)-3-propylpiperidine-1-carboxylate
CID 134865127
tert-butyl (2R)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]piperidine-1-carboxylate
CID 134866597
tert-butyl (2S)-2-[(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-1-en-3-yl]pyrrolidine-1-carboxylate
CID 134956480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate (CID 146167060) is tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is PADXDPQXHNSCMT-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H47NO3Si/c1-25-21-22-32(29(33)35-30(2,3)4)26(24-25)16-14-15-23-34-36(31(5,6)7,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-13,17-20,25-26H,14-16,21-24H2,1-7H3/t25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate?
tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 509.81 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 146167060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).