1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C27H43NO5Si — CID 68506146

About 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 68506146) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• PubChem CID: 68506146
• Molecular Formula: C27H43NO5Si
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.29
• IUPAC Name: 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
• SMILES: COC(=O)C1=C(c2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H43NO5Si/c1-26(2,3)33-25(30)28-17-16-22(23(19-28)24(29)31-7)21-14-12-20(13-15-21)11-10-18-32-34(8,9)27(4,5)6/h12-15H,10-11,16-19H2,1-9H3
• InChIKey: DVDHJDMVRBZRME-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 68506146) is 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(CCCO[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

The InChIKey is DVDHJDMVRBZRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-26(2,3)33-25(30)28-17-16-22(23(19-28)24(29)31-7)21-14-12-20(13-15-21)11-10-18-32-34(8,9)27(4,5)6/h12-15H,10-11,16-19H2,1-9H3.

What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?

1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 489.73 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 68506146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).