benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate

C30H43N2O3PSi — CID 71065207

About benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate

benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (PubChem CID 71065207) has the molecular formula C30H43N2O3PSi and a molecular weight of 538.75 g/mol. Its IUPAC name is benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
• PubChem CID: 71065207
• Molecular Formula: C30H43N2O3PSi
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.28
• IUPAC Name: benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate
• SMILES: CC(C)(C)[Si](C)(C)OCCCc1ccc(C2=C(C(=O)OCc3ccccc3)C3CNCC(C2)N3P)cc1
• InChI: InChI=1S/C30H43N2O3PSi/c1-30(2,3)37(4,5)35-17-9-12-22-13-15-24(16-14-22)26-18-25-19-31-20-27(32(25)36)28(26)29(33)34-21-23-10-7-6-8-11-23/h6-8,10-11,13-16,25,27,31H,9,12,17-21,36H2,1-5H3
• InChIKey: RXAHLGBNWVWINF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?

The IUPAC name of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate (CID 71065207) is benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate.

What is the SMILES notation for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?

The canonical SMILES for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is CC(C)(C)[Si](C)(C)OCCCc1ccc(C2=C(C(=O)OCc3ccccc3)C3CNCC(C2)N3P)cc1.

What is the InChIKey of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?

The InChIKey is RXAHLGBNWVWINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N2O3PSi/c1-30(2,3)37(4,5)35-17-9-12-22-13-15-24(16-14-22)26-18-25-19-31-20-27(32(25)36)28(26)29(33)34-21-23-10-7-6-8-11-23/h6-8,10-11,13-16,25,27,31H,9,12,17-21,36H2,1-5H3.

What are the key properties of benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate?

benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate has a molecular weight of 538.75 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 7-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-9-phosphanyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylate is sourced from PubChem (CID 71065207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).