(NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide

C27H39NO2SSi — CID 71763875

About (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide (PubChem CID 71763875) has the molecular formula C27H39NO2SSi and a molecular weight of 469.77 g/mol. Its IUPAC name is (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 71763875
• Molecular Formula: C27H39NO2SSi
• Molecular Weight: 469.77 g/mol
• Exact Mass: 469.25
• IUPAC Name: (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide
• SMILES: C[C@@H](/C=N/[S@](=O)C(C)(C)C)[C@@H]1C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H39NO2SSi/c1-21(19-28-31(29)26(2,3)4)25-18-22(25)20-30-32(27(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,19,21-22,25H,18,20H2,1-7H3/b28-19+/t21-,22+,25-,31+/m0/s1
• InChIKey: YZFCFCRGAHICNT-UYJUIUCOSA-N
• XLogP: 5.37
• TPSA: 38.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.77
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide (CID 71763875) is (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide is C[C@@H](/C=N/[S@](=O)C(C)(C)C)[C@@H]1C[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is YZFCFCRGAHICNT-UYJUIUCOSA-N. The full InChI is InChI=1S/C27H39NO2SSi/c1-21(19-28-31(29)26(2,3)4)25-18-22(25)20-30-32(27(5,6)7,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,19,21-22,25H,18,20H2,1-7H3/b28-19+/t21-,22+,25-,31+/m0/s1.

What are the key properties of (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide?

(NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 469.77 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (NE,R)-N-[(2R)-2-[(1S,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]propylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 71763875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).