tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate

C26H33NO4Si — CID 10906494

IUPACtert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33NO4Si/c1-25(2,3)31-24(29)27-20(17-18-23(27)28)19-30-32(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3/t20-/m0/s1
InChIKeyMCSURGVHGROPIV-FQEVSTJZSA-N
MW451.64 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10906494) has the molecular formula C26H33NO4Si and a molecular weight of 451.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10906494
Molecular FormulaC26H33NO4Si
Molecular Weight451.64 g/mol
Exact Mass451.22
IUPAC Nametert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H33NO4Si/c1-25(2,3)31-24(29)27-20(17-18-23(27)28)19-30-32(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3/t20-/m0/s1
InChIKeyMCSURGVHGROPIV-FQEVSTJZSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate (CID 10906494) is tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is MCSURGVHGROPIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33NO4Si/c1-25(2,3)31-24(29)27-20(17-18-23(27)28)19-30-32(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 451.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10906494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).