tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane

C21H33NO3SSi — CID 11004083

IUPACtert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-10-20(25-27(6,7)21(3,4)5)19-11-9-16-22(19)26(23,24)18-14-12-17(2)13-15-18/h8-9,11-15,19-20H,1,10,16H2,2-7H3/t19-,20+/m0/s1
InChIKeyQPOSZOSIOFKVRN-VQTJNVASSA-N
MW407.65 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane

tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane (PubChem CID 11004083) has the molecular formula C21H33NO3SSi and a molecular weight of 407.65 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane
PubChem CID11004083
Molecular FormulaC21H33NO3SSi
Molecular Weight407.65 g/mol
Exact Mass407.20
IUPAC Nametert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane
SMILESC=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H33NO3SSi/c1-8-10-20(25-27(6,7)21(3,4)5)19-11-9-16-22(19)26(23,24)18-14-12-17(2)13-15-18/h8-9,11-15,19-20H,1,10,16H2,2-7H3/t19-,20+/m0/s1
InChIKeyQPOSZOSIOFKVRN-VQTJNVASSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.89
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-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane (CID 11004083) is tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane?
The InChIKey is QPOSZOSIOFKVRN-VQTJNVASSA-N. The full InChI is InChI=1S/C21H33NO3SSi/c1-8-10-20(25-27(6,7)21(3,4)5)19-11-9-16-22(19)26(23,24)18-14-12-17(2)13-15-18/h8-9,11-15,19-20H,1,10,16H2,2-7H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane?
tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane has a molecular weight of 407.65 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(1R)-1-[(2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]but-3-enoxy]silane is sourced from PubChem (CID 11004083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).