(E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine

C31H40N2O2Si — CID 10907229

About (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine

(E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine (PubChem CID 10907229) has the molecular formula C31H40N2O2Si and a molecular weight of 500.76 g/mol. Its IUPAC name is (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine.

Molecular Properties

• Compound Name: (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
• PubChem CID: 10907229
• Molecular Formula: C31H40N2O2Si
• Molecular Weight: 500.76 g/mol
• Exact Mass: 500.29
• IUPAC Name: (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
• SMILES: COC[C@@H]1CCCN1/N=C/[C@H](Cc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C31H40N2O2Si/c1-31(2,3)36(29-18-10-6-11-19-29,30-20-12-7-13-21-30)35-28(23-26-15-8-5-9-16-26)24-32-33-22-14-17-27(33)25-34-4/h5-13,15-16,18-21,24,27-28H,14,17,22-23,25H2,1-4H3/b32-24+/t27-,28-/m0/s1
• InChIKey: WZYPVKWYTFHZQI-MZFMHLIOSA-N
• XLogP: 5.27
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.76
LogP ≤ 5	5.27
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(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?

The IUPAC name of (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine (CID 10907229) is (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine.

What is the SMILES notation for (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?

The canonical SMILES for (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine is COC[C@@H]1CCCN1/N=C/[C@H](Cc1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?

The InChIKey is WZYPVKWYTFHZQI-MZFMHLIOSA-N. The full InChI is InChI=1S/C31H40N2O2Si/c1-31(2,3)36(29-18-10-6-11-19-29,30-20-12-7-13-21-30)35-28(23-26-15-8-5-9-16-26)24-32-33-22-14-17-27(33)25-34-4/h5-13,15-16,18-21,24,27-28H,14,17,22-23,25H2,1-4H3/b32-24+/t27-,28-/m0/s1.

What are the key properties of (E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine?

(E,2S)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine has a molecular weight of 500.76 g/mol, XLogP of 5.27, 10 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(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine is sourced from PubChem (CID 10907229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).