(E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine

C29H44N2O2Si — CID 23649831

About (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine

(E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine (PubChem CID 23649831) has the molecular formula C29H44N2O2Si and a molecular weight of 480.77 g/mol. Its IUPAC name is (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine.

Molecular Properties

• Compound Name: (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine
• PubChem CID: 23649831
• Molecular Formula: C29H44N2O2Si
• Molecular Weight: 480.77 g/mol
• Exact Mass: 480.32
• IUPAC Name: (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C/[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H44N2O2Si/c1-24(21-30-31-19-13-14-26(31)23-32-6)20-25(2)22-33-34(29(3,4)5,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,21,24-26H,13-14,19-20,22-23H2,1-6H3/b30-21+/t24-,25+,26-/m0/s1
• InChIKey: ICGOSRXLFSACOG-PERLGIJMSA-N
• XLogP: 5.32
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.77
LogP ≤ 5	5.32
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,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine?

The IUPAC name of (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine (CID 23649831) is (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine.

What is the SMILES notation for (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine?

The canonical SMILES for (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine is COC[C@@H]1CCCN1/N=C/[C@@H](C)C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine?

The InChIKey is ICGOSRXLFSACOG-PERLGIJMSA-N. The full InChI is InChI=1S/C29H44N2O2Si/c1-24(21-30-31-19-13-14-26(31)23-32-6)20-25(2)22-33-34(29(3,4)5,27-15-9-7-10-16-27)28-17-11-8-12-18-28/h7-12,15-18,21,24-26H,13-14,19-20,22-23H2,1-6H3/b30-21+/t24-,25+,26-/m0/s1.

What are the key properties of (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine?

(E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine has a molecular weight of 480.77 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,4-dimethylpentan-1-imine is sourced from PubChem (CID 23649831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).