[(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane

C22H36INOSi — CID 10648595

About [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 10648595) has the molecular formula C22H36INOSi and a molecular weight of 485.53 g/mol. Its IUPAC name is [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 10648595
• Molecular Formula: C22H36INOSi
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.16
• IUPAC Name: [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: C=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CI
• InChI: InChI=1S/C22H36INOSi/c1-17(2)20-15-24(14-18-11-9-8-10-12-18)21(19(20)13-23)16-25-26(6,7)22(3,4)5/h8-12,19-21H,1,13-16H2,2-7H3/t19-,20+,21+/m0/s1
• InChIKey: YUSCRKCJQIJRLO-PWRODBHTSA-N
• XLogP: 6.14
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 10648595) is [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane is C=C(C)[C@H]1CN(Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CI.

What is the InChIKey of [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is YUSCRKCJQIJRLO-PWRODBHTSA-N. The full InChI is InChI=1S/C22H36INOSi/c1-17(2)20-15-24(14-18-11-9-8-10-12-18)21(19(20)13-23)16-25-26(6,7)22(3,4)5/h8-12,19-21H,1,13-16H2,2-7H3/t19-,20+,21+/m0/s1.

What are the key properties of [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane?

[(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 485.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S)-1-benzyl-3-(iodomethyl)-4-prop-1-en-2-ylpyrrolidin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10648595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).