tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate

C27H37NO3Si — CID 87519484

IUPACtert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C1=C([2H])C([2H])[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-20-14-13-15-22(28)21-30-32(27(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-14,16-19,22H,15,20-21H2,1-6H3/t22-/m0/s1/i13D,14D,15D/t15?,22-
InChIKeyGYZUSWDSNNJRAI-POTAVHCJSA-N
MW454.70 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87519484) has the molecular formula C27H37NO3Si and a molecular weight of 454.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87519484
Molecular FormulaC27H37NO3Si
Molecular Weight454.70 g/mol
Exact Mass454.27
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate
SMILES[2H]C1=C([2H])C([2H])[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-20-14-13-15-22(28)21-30-32(27(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-14,16-19,22H,15,20-21H2,1-6H3/t22-/m0/s1/i13D,14D,15D/t15?,22-
InChIKeyGYZUSWDSNNJRAI-POTAVHCJSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87519484) is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate is [2H]C1=C([2H])C([2H])[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GYZUSWDSNNJRAI-POTAVHCJSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-26(2,3)31-25(29)28-20-14-13-15-22(28)21-30-32(27(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-14,16-19,22H,15,20-21H2,1-6H3/t22-/m0/s1/i13D,14D,15D/t15?,22-.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 454.70 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trideuterio-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87519484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).