dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

C21H23N3O6 — CID 24773362

IUPACdimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCO)[C@@H]1c1ccccn1
InChIInChI=1S/C21H23N3O6/c1-29-20(27)15-17(13-7-3-5-9-22-13)24(11-12-25)18(14-8-4-6-10-23-14)16(19(15)26)21(28)30-2/h3-10,15-18,25H,11-12H2,1-2H3/t15?,16?,17-,18+
InChIKeyBHQFGFVKSCNTQQ-OWCVQMPJSA-N
MW413.43 g/mol
LogP0.71
Rot. Bonds6

About dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (PubChem CID 24773362) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
PubChem CID24773362
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namedimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCO)[C@@H]1c1ccccn1
InChIInChI=1S/C21H23N3O6/c1-29-20(27)15-17(13-7-3-5-9-22-13)24(11-12-25)18(14-8-4-6-10-23-14)16(19(15)26)21(28)30-2/h3-10,15-18,25H,11-12H2,1-2H3/t15?,16?,17-,18+
InChIKeyBHQFGFVKSCNTQQ-OWCVQMPJSA-N
XLogP0.71
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (CID 24773362) is dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCO)[C@@H]1c1ccccn1.
What is the InChIKey of dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The InChIKey is BHQFGFVKSCNTQQ-OWCVQMPJSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-29-20(27)15-17(13-7-3-5-9-22-13)24(11-12-25)18(14-8-4-6-10-23-14)16(19(15)26)21(28)30-2/h3-10,15-18,25H,11-12H2,1-2H3/t15?,16?,17-,18+.
What are the key properties of dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24773362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).