1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate

C22H33NO5Si — CID 133081995

IUPAC1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O
InChIInChI=1S/C22H33NO5Si/c1-6-29(7-2,8-3)22(4)16-23(14-18(19(22)24)20(25)27-5)21(26)28-15-17-12-10-9-11-13-17/h9-13,24H,6-8,14-16H2,1-5H3
InChIKeyVMEVNZNVODFZOG-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.89
Rot. Bonds7

About 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate (PubChem CID 133081995) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate
PubChem CID133081995
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Name1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate
SMILESCC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O
InChIInChI=1S/C22H33NO5Si/c1-6-29(7-2,8-3)22(4)16-23(14-18(19(22)24)20(25)27-5)21(26)28-15-17-12-10-9-11-13-17/h9-13,24H,6-8,14-16H2,1-5H3
InChIKeyVMEVNZNVODFZOG-UHFFFAOYSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
3-{[(Benzyloxy)carbonyl](methyl)amino}propanoic acid
CID 22246315
1-benzyl 3-methyl 5-methyl-5-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 133081989
1-benzyl 3-methyl 5-(triethylsilyl)-4-(((trifluoromethyl)sulfonyl)oxy)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 133082007
1-O-benzyl 3-O-methyl 5-methyl-3-triethylsilyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylate
CID 164679142
1-benzyl 3-ethyl 4-hydroxy-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030941
1-Benzyl 3-ethyl 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030992
1-O-benzyl 5-O-methyl 4-(trifluoromethylperoxysulfanyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977818
1-O-benzyl 5-O-methyl 4-(trifluoromethylsulfinyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 143641552
1-O-benzyl 5-O-ethyl 2-(fluoromethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 145755913
benzyl 6-ethenyl-5-[1-tri(propan-2-yl)silyloxyethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 24179587
1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 54689126

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate (CID 133081995) is 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate is CC[Si](CC)(CC)C1(C)CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O.
What is the InChIKey of 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate?
The InChIKey is VMEVNZNVODFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-6-29(7-2,8-3)22(4)16-23(14-18(19(22)24)20(25)27-5)21(26)28-15-17-12-10-9-11-13-17/h9-13,24H,6-8,14-16H2,1-5H3.
What are the key properties of 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate has a molecular weight of 419.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 4-hydroxy-5-methyl-5-triethylsilyl-2,6-dihydropyridine-1,3-dicarboxylate is sourced from PubChem (CID 133081995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).