[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate

C22H26F3NO4SSi — CID 175438679

IUPAC[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26F3NO4SSi/c1-21(2,3)32(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-16-17-14-18(15-26-17)30-31(27,28)22(23,24)25/h4-14,17,26H,15-16H2,1-3H3/t17-/m0/s1
InChIKeyRAMMTZJVTHUXIB-KRWDZBQOSA-N
MW485.60 g/mol
LogP3.28
Rot. Bonds7

About [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate

[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate (PubChem CID 175438679) has the molecular formula C22H26F3NO4SSi and a molecular weight of 485.60 g/mol. Its IUPAC name is [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate
PubChem CID175438679
Molecular FormulaC22H26F3NO4SSi
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC Name[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H26F3NO4SSi/c1-21(2,3)32(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-16-17-14-18(15-26-17)30-31(27,28)22(23,24)25/h4-14,17,26H,15-16H2,1-3H3/t17-/m0/s1
InChIKeyRAMMTZJVTHUXIB-KRWDZBQOSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate (CID 175438679) is [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)CN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate?
The InChIKey is RAMMTZJVTHUXIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26F3NO4SSi/c1-21(2,3)32(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-16-17-14-18(15-26-17)30-31(27,28)22(23,24)25/h4-14,17,26H,15-16H2,1-3H3/t17-/m0/s1.
What are the key properties of [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate?
[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate has a molecular weight of 485.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dihydro-1H-pyrrol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175438679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).