5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile

C29H52N2O2Si3 — CID 74928403

About 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile

5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile (PubChem CID 74928403) has the molecular formula C29H52N2O2Si3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
• PubChem CID: 74928403
• Molecular Formula: C29H52N2O2Si3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.33
• IUPAC Name: 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile
• SMILES: CC[Si](CC)(CC)OC1C(O[Si](CC)(CC)CC)C(C[Si](C)(C)c2ccccc2)N2C(C#N)CCC12
• InChI: InChI=1S/C29H52N2O2Si3/c1-9-35(10-2,11-3)32-28-26-21-20-24(22-30)31(26)27(29(28)33-36(12-4,13-5)14-6)23-34(7,8)25-18-16-15-17-19-25/h15-19,24,26-29H,9-14,20-21,23H2,1-8H3
• InChIKey: JPUFDGHXINQKHS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 45.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?

The IUPAC name of 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile (CID 74928403) is 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile.

What is the SMILES notation for 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?

The canonical SMILES for 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile is CC[Si](CC)(CC)OC1C(O[Si](CC)(CC)CC)C(C[Si](C)(C)c2ccccc2)N2C(C#N)CCC12.

What is the InChIKey of 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?

The InChIKey is JPUFDGHXINQKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O2Si3/c1-9-35(10-2,11-3)32-28-26-21-20-24(22-30)31(26)27(29(28)33-36(12-4,13-5)14-6)23-34(7,8)25-18-16-15-17-19-25/h15-19,24,26-29H,9-14,20-21,23H2,1-8H3.

What are the key properties of 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile?

5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile has a molecular weight of 545.01 g/mol, XLogP of 7.12, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[dimethyl(phenyl)silyl]methyl]-6,7-bis(triethylsilyloxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carbonitrile is sourced from PubChem (CID 74928403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).