1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C19H21NO5 — CID 54689126

IUPAC1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=C[C@@H]1C(C(=O)OC)=C(O)C[C@H](C=C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-4-14-11-16(21)17(18(22)24-3)15(5-2)20(14)19(23)25-12-13-9-7-6-8-10-13/h4-10,14-15,21H,1-2,11-12H2,3H3/t14-,15+/m0/s1
InChIKeyCJSAGWQLFNIRAC-LSDHHAIUSA-N
MW343.38 g/mol
LogP3.12
Rot. Bonds5

About 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 54689126) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID54689126
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESC=C[C@@H]1C(C(=O)OC)=C(O)C[C@H](C=C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-4-14-11-16(21)17(18(22)24-3)15(5-2)20(14)19(23)25-12-13-9-7-6-8-10-13/h4-10,14-15,21H,1-2,11-12H2,3H3/t14-,15+/m0/s1
InChIKeyCJSAGWQLFNIRAC-LSDHHAIUSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
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CID 22400746
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
1-O-benzyl 2-O-methyl 6-(2,2-dimethoxyethyl)piperidine-1,2-dicarboxylate
CID 67551008
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 54689126) is 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is C=C[C@@H]1C(C(=O)OC)=C(O)C[C@H](C=C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is CJSAGWQLFNIRAC-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-14-11-16(21)17(18(22)24-3)15(5-2)20(14)19(23)25-12-13-9-7-6-8-10-13/h4-10,14-15,21H,1-2,11-12H2,3H3/t14-,15+/m0/s1.
What are the key properties of 1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.12, 5 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 (2R,6R)-2,6-bis(ethenyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 54689126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).