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

C28H42N2O2Si — CID 23649795

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

(E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine (PubChem CID 23649795) has the molecular formula C28H42N2O2Si and a molecular weight of 466.74 g/mol. Its IUPAC name is (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine.

Molecular Properties

• Compound Name: (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine
• PubChem CID: 23649795
• Molecular Formula: C28H42N2O2Si
• Molecular Weight: 466.74 g/mol
• Exact Mass: 466.30
• IUPAC Name: (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C/CC[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H42N2O2Si/c1-24(14-12-20-29-30-21-13-15-25(30)23-31-5)22-32-33(28(2,3)4,26-16-8-6-9-17-26)27-18-10-7-11-19-27/h6-11,16-20,24-25H,12-15,21-23H2,1-5H3/b29-20+/t24-,25+/m1/s1
• InChIKey: HKYXZVWQAMALIN-NNWZRIAHSA-N
• XLogP: 5.08
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.74
LogP ≤ 5	5.08
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,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine?

The IUPAC name of (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine (CID 23649795) is (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine.

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

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

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

The InChIKey is HKYXZVWQAMALIN-NNWZRIAHSA-N. The full InChI is InChI=1S/C28H42N2O2Si/c1-24(14-12-20-29-30-21-13-15-25(30)23-31-5)22-32-33(28(2,3)4,26-16-8-6-9-17-26)27-18-10-7-11-19-27/h6-11,16-20,24-25H,12-15,21-23H2,1-5H3/b29-20+/t24-,25+/m1/s1.

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

(E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine has a molecular weight of 466.74 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4R)-5-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-imine is sourced from PubChem (CID 23649795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).