(4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine

C23H40N2OSi — CID 23241586

About (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine

(4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine (PubChem CID 23241586) has the molecular formula C23H40N2OSi and a molecular weight of 388.67 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine.

Molecular Properties

• Compound Name: (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine
• PubChem CID: 23241586
• Molecular Formula: C23H40N2OSi
• Molecular Weight: 388.67 g/mol
• Exact Mass: 388.29
• IUPAC Name: (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine
• SMILES: COC[C@@H]1CCCN1N=C(CCc1ccccc1)[C@H](C)[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40N2OSi/c1-19(27(6,7)23(2,3)4)22(16-15-20-12-9-8-10-13-20)24-25-17-11-14-21(25)18-26-5/h8-10,12-13,19,21H,11,14-18H2,1-7H3/t19-,21-/m0/s1
• InChIKey: JODPWODFPYENMZ-FPOVZHCZSA-N
• XLogP: 5.98
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.67
LogP ≤ 5	5.98
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 (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine?

The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine (CID 23241586) is (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine.

What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine?

The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine is COC[C@@H]1CCCN1N=C(CCc1ccccc1)[C@H](C)[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine?

The InChIKey is JODPWODFPYENMZ-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H40N2OSi/c1-19(27(6,7)23(2,3)4)22(16-15-20-12-9-8-10-13-20)24-25-17-11-14-21(25)18-26-5/h8-10,12-13,19,21H,11,14-18H2,1-7H3/t19-,21-/m0/s1.

What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine?

(4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine has a molecular weight of 388.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpentan-3-imine is sourced from PubChem (CID 23241586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).