dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C26H38N2O5Si — CID 70185362

About dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 70185362) has the molecular formula C26H38N2O5Si and a molecular weight of 486.69 g/mol. Its IUPAC name is dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
• PubChem CID: 70185362
• Molecular Formula: C26H38N2O5Si
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.25
• IUPAC Name: dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
• SMILES: COC(=O)c1c(C(=O)OC)c(-c2ccc(NCCCO[Si](C)(C)C(C)(C)C)cc2)n2c1CCC2
• InChI: InChI=1S/C26H38N2O5Si/c1-26(2,3)34(6,7)33-17-9-15-27-19-13-11-18(12-14-19)23-22(25(30)32-5)21(24(29)31-4)20-10-8-16-28(20)23/h11-14,27H,8-10,15-17H2,1-7H3
• InChIKey: VHWQCBXGTIBVIF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?

The IUPAC name of dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 70185362) is dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

What is the SMILES notation for dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?

The canonical SMILES for dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c(-c2ccc(NCCCO[Si](C)(C)C(C)(C)C)cc2)n2c1CCC2.

What is the InChIKey of dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?

The InChIKey is VHWQCBXGTIBVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5Si/c1-26(2,3)34(6,7)33-17-9-15-27-19-13-11-18(12-14-19)23-22(25(30)32-5)21(24(29)31-4)20-10-8-16-28(20)23/h11-14,27H,8-10,15-17H2,1-7H3.

What are the key properties of dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?

dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 486.69 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 3-[4-[3-[tert-butyl(dimethyl)silyl]oxypropylamino]phenyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 70185362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).