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

C22H38N2OSi — CID 23241580

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

1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine (PubChem CID 23241580) has the molecular formula C22H38N2OSi and a molecular weight of 374.65 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine.

Molecular Properties

• Compound Name: 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine
• PubChem CID: 23241580
• Molecular Formula: C22H38N2OSi
• Molecular Weight: 374.65 g/mol
• Exact Mass: 374.28
• IUPAC Name: 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine
• SMILES: COC[C@@H]1CCCN1N=C(CCc1ccccc1)C[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H38N2OSi/c1-22(2,3)26(5,6)18-20(15-14-19-11-8-7-9-12-19)23-24-16-10-13-21(24)17-25-4/h7-9,11-12,21H,10,13-18H2,1-6H3/t21-/m0/s1
• InChIKey: ODXSVTKKYHPMHT-NRFANRHFSA-N
• XLogP: 5.59
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine (CID 23241580) is 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine.

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

The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine is COC[C@@H]1CCCN1N=C(CCc1ccccc1)C[Si](C)(C)C(C)(C)C.

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

The InChIKey is ODXSVTKKYHPMHT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H38N2OSi/c1-22(2,3)26(5,6)18-20(15-14-19-11-8-7-9-12-19)23-24-16-10-13-21(24)17-25-4/h7-9,11-12,21H,10,13-18H2,1-6H3/t21-/m0/s1.

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

1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine has a molecular weight of 374.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylbutan-2-imine is sourced from PubChem (CID 23241580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).