tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate

C28H41NO3Si — CID 88531552

IUPACtert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])[C@H](C)CN(C(=O)OC(C)(C)C)[C@]([2H])(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C28H41NO3Si/c1-22-18-19-23(29(20-22)26(30)32-27(2,3)4)21-31-33(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-21H2,1-7H3/t22-,23-/m0/s1/i18D2,19D2,23D
InChIKeyGMHWMHQGUIWKPP-AGHGNIQNSA-N
MW472.76 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate

tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate (PubChem CID 88531552) has the molecular formula C28H41NO3Si and a molecular weight of 472.76 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate
PubChem CID88531552
Molecular FormulaC28H41NO3Si
Molecular Weight472.76 g/mol
Exact Mass472.32
IUPAC Nametert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate
SMILES[2H]C1([2H])[C@H](C)CN(C(=O)OC(C)(C)C)[C@]([2H])(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C28H41NO3Si/c1-22-18-19-23(29(20-22)26(30)32-27(2,3)4)21-31-33(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-21H2,1-7H3/t22-,23-/m0/s1/i18D2,19D2,23D
InChIKeyGMHWMHQGUIWKPP-AGHGNIQNSA-N
XLogP5.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate (CID 88531552) is tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate is [2H]C1([2H])[C@H](C)CN(C(=O)OC(C)(C)C)[C@]([2H])(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1([2H])[2H].
What is the InChIKey of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate?
The InChIKey is GMHWMHQGUIWKPP-AGHGNIQNSA-N. The full InChI is InChI=1S/C28H41NO3Si/c1-22-18-19-23(29(20-22)26(30)32-27(2,3)4)21-31-33(28(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,22-23H,18-21H2,1-7H3/t22-,23-/m0/s1/i18D2,19D2,23D.
What are the key properties of tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate?
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate has a molecular weight of 472.76 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,3,4,4-pentadeuterio-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 88531552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).