(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine

C22H38N2O2Si — CID 11326747

About (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine

(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine (PubChem CID 11326747) has the molecular formula C22H38N2O2Si and a molecular weight of 390.64 g/mol. Its IUPAC name is (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine.

Molecular Properties

• Compound Name: (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine
• PubChem CID: 11326747
• Molecular Formula: C22H38N2O2Si
• Molecular Weight: 390.64 g/mol
• Exact Mass: 390.27
• IUPAC Name: (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C/[C@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H38N2O2Si/c1-22(2,3)27(5,6)26-21(15-14-19-11-8-7-9-12-19)17-23-24-16-10-13-20(24)18-25-4/h7-9,11-12,17,20-21H,10,13-16,18H2,1-6H3/b23-17+/t20-,21-/m0/s1
• InChIKey: WWYITHNZWGYXAT-FELYGFLISA-N
• XLogP: 5.11
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.64
LogP ≤ 5	5.11
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-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine?

The IUPAC name of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine (CID 11326747) is (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine.

What is the SMILES notation for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine?

The canonical SMILES for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine is COC[C@@H]1CCCN1/N=C/[C@H](CCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine?

The InChIKey is WWYITHNZWGYXAT-FELYGFLISA-N. The full InChI is InChI=1S/C22H38N2O2Si/c1-22(2,3)27(5,6)26-21(15-14-19-11-8-7-9-12-19)17-23-24-16-10-13-20(24)18-25-4/h7-9,11-12,17,20-21H,10,13-16,18H2,1-6H3/b23-17+/t20-,21-/m0/s1.

What are the key properties of (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine?

(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine has a molecular weight of 390.64 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-imine is sourced from PubChem (CID 11326747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).