1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C21H31NO5Si — CID 133081985

IUPAC1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O
InChIInChI=1S/C21H31NO5Si/c1-5-28(6-2,7-3)18-14-22(13-17(19(18)23)20(24)26-4)21(25)27-15-16-11-9-8-10-12-16/h8-12,18,23H,5-7,13-15H2,1-4H3
InChIKeyFTEGVMXOEWSWBB-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.50
Rot. Bonds7

About 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 133081985) has the molecular formula C21H31NO5Si and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID133081985
Molecular FormulaC21H31NO5Si
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O
InChIInChI=1S/C21H31NO5Si/c1-5-28(6-2,7-3)18-14-22(13-17(19(18)23)20(24)26-4)21(25)27-15-16-11-9-8-10-12-16/h8-12,18,23H,5-7,13-15H2,1-4H3
InChIKeyFTEGVMXOEWSWBB-UHFFFAOYSA-N
XLogP4.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.50
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-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-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255989
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 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 133081985) is 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CC[Si](CC)(CC)C1CN(C(=O)OCc2ccccc2)CC(C(=O)OC)=C1O.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is FTEGVMXOEWSWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5Si/c1-5-28(6-2,7-3)18-14-22(13-17(19(18)23)20(24)26-4)21(25)27-15-16-11-9-8-10-12-16/h8-12,18,23H,5-7,13-15H2,1-4H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 405.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-hydroxy-3-triethylsilyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 133081985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).