(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine

C30H46N2O2Si — CID 11145457

About (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine

(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine (PubChem CID 11145457) has the molecular formula C30H46N2O2Si and a molecular weight of 494.80 g/mol. Its IUPAC name is (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine.

Molecular Properties

• Compound Name: (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine
• PubChem CID: 11145457
• Molecular Formula: C30H46N2O2Si
• Molecular Weight: 494.80 g/mol
• Exact Mass: 494.33
• IUPAC Name: (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C(/c1ccccc1)[C@H](CCCCO[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C30H46N2O2Si/c1-30(2,3)35(5,6)34-23-14-13-21-28(25-16-9-7-10-17-25)29(26-18-11-8-12-19-26)31-32-22-15-20-27(32)24-33-4/h7-12,16-19,27-28H,13-15,20-24H2,1-6H3/b31-29-/t27-,28+/m0/s1
• InChIKey: DUQZNBNKQIETKP-CWHHPGTKSA-N
• XLogP: 7.48
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.80
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine?

The IUPAC name of (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine (CID 11145457) is (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine.

What is the SMILES notation for (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine?

The canonical SMILES for (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine is COC[C@@H]1CCCN1/N=C(/c1ccccc1)[C@H](CCCCO[Si](C)(C)C(C)(C)C)c1ccccc1.

What is the InChIKey of (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine?

The InChIKey is DUQZNBNKQIETKP-CWHHPGTKSA-N. The full InChI is InChI=1S/C30H46N2O2Si/c1-30(2,3)35(5,6)34-23-14-13-21-28(25-16-9-7-10-17-25)29(26-18-11-8-12-19-26)31-32-22-15-20-27(32)24-33-4/h7-12,16-19,27-28H,13-15,20-24H2,1-6H3/b31-29-/t27-,28+/m0/s1.

What are the key properties of (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine?

(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine has a molecular weight of 494.80 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1,2-diphenylhexan-1-imine is sourced from PubChem (CID 11145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).