tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane

C29H55NO2Si2 — CID 56968562

About tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane

tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane (PubChem CID 56968562) has the molecular formula C29H55NO2Si2 and a molecular weight of 505.94 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane
• PubChem CID: 56968562
• Molecular Formula: C29H55NO2Si2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.38
• IUPAC Name: tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane
• SMILES: CC(C)[Si](OCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CN1[C@@H](C)c1ccccc1)(C(C)C)C(C)C
• InChI: InChI=1S/C29H55NO2Si2/c1-22(2)34(23(3)4,24(5)6)31-20-16-19-28(32-33(11,12)29(8,9)10)27-21-30(27)25(7)26-17-14-13-15-18-26/h13-15,17-18,22-25,27-28H,16,19-21H2,1-12H3/t25-,27-,28+,30?/m0/s1
• InChIKey: RZGILXUOUWXPJL-AUSTWIBXSA-N
• XLogP: 8.79
• TPSA: 21.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane?

The IUPAC name of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane (CID 56968562) is tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane.

What is the SMILES notation for tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane?

The canonical SMILES for tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane is CC(C)[Si](OCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CN1[C@@H](C)c1ccccc1)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane?

The InChIKey is RZGILXUOUWXPJL-AUSTWIBXSA-N. The full InChI is InChI=1S/C29H55NO2Si2/c1-22(2)34(23(3)4,24(5)6)31-20-16-19-28(32-33(11,12)29(8,9)10)27-21-30(27)25(7)26-17-14-13-15-18-26/h13-15,17-18,22-25,27-28H,16,19-21H2,1-12H3/t25-,27-,28+,30?/m0/s1.

What are the key properties of tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane?

tert-butyl-dimethyl-[(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane has a molecular weight of 505.94 g/mol, XLogP of 8.79, 13 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-[(1S)-1-phenylethyl]aziridin-2-yl]-4-tri(propan-2-yl)silyloxybutoxy]silane is sourced from PubChem (CID 56968562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).