[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate

C21H29F3N2O7SSi — CID 89403368

IUPAC[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2CC(OS(=O)(=O)C(F)(F)F)=C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H29F3N2O7SSi/c1-13-8-17(18(26(28)29)9-14(13)2)19(27)25-11-16(33-34(30,31)21(22,23)24)10-15(25)12-32-35(6,7)20(3,4)5/h8-10,15H,11-12H2,1-7H3/t15-/m0/s1
InChIKeyOVFHWDXBRKFMBG-HNNXBMFYSA-N
MW538.62 g/mol
LogP4.81
Rot. Bonds7

About [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate

[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate (PubChem CID 89403368) has the molecular formula C21H29F3N2O7SSi and a molecular weight of 538.62 g/mol. Its IUPAC name is [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate
PubChem CID89403368
Molecular FormulaC21H29F3N2O7SSi
Molecular Weight538.62 g/mol
Exact Mass538.14
IUPAC Name[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate
SMILESCc1cc(C(=O)N2CC(OS(=O)(=O)C(F)(F)F)=C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H29F3N2O7SSi/c1-13-8-17(18(26(28)29)9-14(13)2)19(27)25-11-16(33-34(30,31)21(22,23)24)10-15(25)12-32-35(6,7)20(3,4)5/h8-10,15H,11-12H2,1-7H3/t15-/m0/s1
InChIKeyOVFHWDXBRKFMBG-HNNXBMFYSA-N
XLogP4.81
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate (CID 89403368) is [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate is Cc1cc(C(=O)N2CC(OS(=O)(=O)C(F)(F)F)=C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate?
The InChIKey is OVFHWDXBRKFMBG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29F3N2O7SSi/c1-13-8-17(18(26(28)29)9-14(13)2)19(27)25-11-16(33-34(30,31)21(22,23)24)10-15(25)12-32-35(6,7)20(3,4)5/h8-10,15H,11-12H2,1-7H3/t15-/m0/s1.
What are the key properties of [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate?
[(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate has a molecular weight of 538.62 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,5-dihydropyrrol-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89403368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).