tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate

C28H41N3O3SSi — CID 165376908

IUPACtert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(/C=C/[C@]1(C)CCCN1C(=O)OC(C)(C)C)N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H41N3O3SSi/c1-26(2,3)34-25(32)31-21-14-19-28(31,7)20-22-35(29,33)30-36(27(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,20,22H,14,19,21H2,1-7H3,(H2,29,30,33)/b22-20+/t28-,35?/m0/s1
InChIKeyJZEMMTXSSBSMKZ-OBUZLRSMSA-N
MW527.81 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 165376908) has the molecular formula C28H41N3O3SSi and a molecular weight of 527.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID165376908
Molecular FormulaC28H41N3O3SSi
Molecular Weight527.81 g/mol
Exact Mass527.26
IUPAC Nametert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(/C=C/[C@]1(C)CCCN1C(=O)OC(C)(C)C)N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H41N3O3SSi/c1-26(2,3)34-25(32)31-21-14-19-28(31,7)20-22-35(29,33)30-36(27(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,20,22H,14,19,21H2,1-7H3,(H2,29,30,33)/b22-20+/t28-,35?/m0/s1
InChIKeyJZEMMTXSSBSMKZ-OBUZLRSMSA-N
XLogP5.40
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.81
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
CID 165376916
tert-butyl 3-[[tert-butyl(diphenyl)silyl]sulfamoyl]pyrrolidine-1-carboxylate
CID 154660373
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl 2-ethenyl-2-methylpiperidine-1-carboxylate
CID 166068808
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,2-dimethylpiperazine-1-carboxylate
CID 175575330
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate (CID 165376908) is tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate is [H]N=S(=O)(/C=C/[C@]1(C)CCCN1C(=O)OC(C)(C)C)N[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is JZEMMTXSSBSMKZ-OBUZLRSMSA-N. The full InChI is InChI=1S/C28H41N3O3SSi/c1-26(2,3)34-25(32)31-21-14-19-28(31,7)20-22-35(29,33)30-36(27(4,5)6,23-15-10-8-11-16-23)24-17-12-9-13-18-24/h8-13,15-18,20,22H,14,19,21H2,1-7H3,(H2,29,30,33)/b22-20+/t28-,35?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 527.81 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-[[[tert-butyl(diphenyl)silyl]amino]sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 165376908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).