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

C24H37NO5Si — CID 67148596

IUPAC1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37NO5Si/c1-23(2,3)29-22(27)25-15-14-19(20(16-25)21(26)28-7)17-10-12-18(13-11-17)30-31(8,9)24(4,5)6/h10-13H,14-16H2,1-9H3
InChIKeyVIBQPASXFGIMRI-UHFFFAOYSA-N
MW447.65 g/mol
LogP5.64
Rot. Bonds4

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

1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 67148596) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID67148596
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Name1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(O[Si](C)(C)C(C)(C)C)cc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H37NO5Si/c1-23(2,3)29-22(27)25-15-14-19(20(16-25)21(26)28-7)17-10-12-18(13-11-17)30-31(8,9)24(4,5)6/h10-13H,14-16H2,1-9H3
InChIKeyVIBQPASXFGIMRI-UHFFFAOYSA-N
XLogP5.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 67148596) is 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2ccc(O[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-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is VIBQPASXFGIMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-23(2,3)29-22(27)25-15-14-19(20(16-25)21(26)28-7)17-10-12-18(13-11-17)30-31(8,9)24(4,5)6/h10-13H,14-16H2,1-9H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 447.65 g/mol, XLogP of 5.64, 4 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-[tert-butyl(dimethyl)silyl]oxyphenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 67148596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).