tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane

C20H33NOSi — CID 53341639

About tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane

tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane (PubChem CID 53341639) has the molecular formula C20H33NOSi and a molecular weight of 331.58 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane
• PubChem CID: 53341639
• Molecular Formula: C20H33NOSi
• Molecular Weight: 331.58 g/mol
• Exact Mass: 331.23
• IUPAC Name: tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane
• SMILES: C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CN1[C@H](C)c1ccccc1
• InChI: InChI=1S/C20H33NOSi/c1-8-12-19(22-23(6,7)20(3,4)5)18-15-21(18)16(2)17-13-10-9-11-14-17/h8-14,16,18-19H,15H2,1-7H3/b12-8+/t16-,18+,19+,21?/m1/s1
• InChIKey: OZMNXMGHDBKCEM-FDIMMDHQSA-N
• XLogP: 5.40
• TPSA: 12.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane (CID 53341639) is tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CN1[C@H](C)c1ccccc1.

What is the InChIKey of tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane?

The InChIKey is OZMNXMGHDBKCEM-FDIMMDHQSA-N. The full InChI is InChI=1S/C20H33NOSi/c1-8-12-19(22-23(6,7)20(3,4)5)18-15-21(18)16(2)17-13-10-9-11-14-17/h8-14,16,18-19H,15H2,1-7H3/b12-8+/t16-,18+,19+,21?/m1/s1.

What are the key properties of tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane?

tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane has a molecular weight of 331.58 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[(E,1S)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-2-enoxy]silane is sourced from PubChem (CID 53341639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).