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

C23H40N2O2Si — CID 11188904

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

(E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine (PubChem CID 11188904) has the molecular formula C23H40N2O2Si and a molecular weight of 404.67 g/mol. Its IUPAC name is (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine.

Molecular Properties

• Compound Name: (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
• PubChem CID: 11188904
• Molecular Formula: C23H40N2O2Si
• Molecular Weight: 404.67 g/mol
• Exact Mass: 404.29
• IUPAC Name: (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
• SMILES: CC[C@@H](/C=N/N1CCC[C@H]1COC)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C23H40N2O2Si/c1-8-19(17-24-25-16-12-15-21(25)18-26-5)22(20-13-10-9-11-14-20)27-28(6,7)23(2,3)4/h9-11,13-14,17,19,21-22H,8,12,15-16,18H2,1-7H3/b24-17+/t19-,21-,22+/m0/s1
• InChIKey: WRIXGHCZOCREAJ-PHUXGPIKSA-N
• XLogP: 5.87
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine (CID 11188904) is (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine.

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

The canonical SMILES for (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine is CC[C@@H](/C=N/N1CCC[C@H]1COC)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.

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

The InChIKey is WRIXGHCZOCREAJ-PHUXGPIKSA-N. The full InChI is InChI=1S/C23H40N2O2Si/c1-8-19(17-24-25-16-12-15-21(25)18-26-5)22(20-13-10-9-11-14-20)27-28(6,7)23(2,3)4/h9-11,13-14,17,19,21-22H,8,12,15-16,18H2,1-7H3/b24-17+/t19-,21-,22+/m0/s1.

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

(E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine has a molecular weight of 404.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine is sourced from PubChem (CID 11188904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).