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

C21H31NO5Si — CID 56849816

IUPAC1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5Si/c1-21(2,3)28(5,6)27-17-12-13-22(18(14-17)19(23)25-4)20(24)26-15-16-10-8-7-9-11-16/h7-11,14,17H,12-13,15H2,1-6H3/t17-/m1/s1
InChIKeyVUFLRKPRXFDJRY-QGZVFWFLSA-N
MW405.57 g/mol
LogP4.48
Rot. Bonds5

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

1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 56849816) has the molecular formula C21H31NO5Si and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID56849816
Molecular FormulaC21H31NO5Si
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5Si/c1-21(2,3)28(5,6)27-17-12-13-22(18(14-17)19(23)25-4)20(24)26-15-16-10-8-7-9-11-16/h7-11,14,17H,12-13,15H2,1-6H3/t17-/m1/s1
InChIKeyVUFLRKPRXFDJRY-QGZVFWFLSA-N
XLogP4.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.48
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-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate (CID 56849816) is 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1=C[C@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is VUFLRKPRXFDJRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31NO5Si/c1-21(2,3)28(5,6)27-17-12-13-22(18(14-17)19(23)25-4)20(24)26-15-16-10-8-7-9-11-16/h7-11,14,17H,12-13,15H2,1-6H3/t17-/m1/s1.
What are the key properties of 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 405.57 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 56849816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).