(2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine

C25H44N2OSi — CID 23241585

About (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine

(2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine (PubChem CID 23241585) has the molecular formula C25H44N2OSi and a molecular weight of 416.73 g/mol. Its IUPAC name is (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine.

Molecular Properties

• Compound Name: (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine
• PubChem CID: 23241585
• Molecular Formula: C25H44N2OSi
• Molecular Weight: 416.73 g/mol
• Exact Mass: 416.32
• IUPAC Name: (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine
• SMILES: COC[C@@H]1CCCN1N=C(CC(C)C)[C@H](Cc1ccccc1)[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44N2OSi/c1-20(2)17-23(26-27-16-12-15-22(27)19-28-6)24(29(7,8)25(3,4)5)18-21-13-10-9-11-14-21/h9-11,13-14,20,22,24H,12,15-19H2,1-8H3/t22-,24-/m0/s1
• InChIKey: VMXUUGHCGMRWDT-UPVQGACJSA-N
• XLogP: 6.62
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.73
LogP ≤ 5	6.62
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 (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine?

The IUPAC name of (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine (CID 23241585) is (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine.

What is the SMILES notation for (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine?

The canonical SMILES for (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine is COC[C@@H]1CCCN1N=C(CC(C)C)[C@H](Cc1ccccc1)[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine?

The InChIKey is VMXUUGHCGMRWDT-UPVQGACJSA-N. The full InChI is InChI=1S/C25H44N2OSi/c1-20(2)17-23(26-27-16-12-15-22(27)19-28-6)24(29(7,8)25(3,4)5)18-21-13-10-9-11-14-21/h9-11,13-14,20,22,24H,12,15-19H2,1-8H3/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine?

(2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine has a molecular weight of 416.73 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-5-methyl-1-phenylhexan-3-imine is sourced from PubChem (CID 23241585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).