4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid

C23H25N3O7 — CID 24773364

IUPAC4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCC(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C23H25N3O7/c1-32-22(30)17-19(14-8-3-5-11-24-14)26(13-7-10-16(27)28)20(15-9-4-6-12-25-15)18(21(17)29)23(31)33-2/h3-6,8-9,11-12,17-20H,7,10,13H2,1-2H3,(H,27,28)/t17?,18?,19-,20+
InChIKeyXLFJRJNUSLQVFR-KHSMEXAKSA-N
MW455.47 g/mol
LogP1.59
Rot. Bonds8

About 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid

4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid (PubChem CID 24773364) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid
PubChem CID24773364
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCC(=O)O)[C@@H]1c1ccccn1
InChIInChI=1S/C23H25N3O7/c1-32-22(30)17-19(14-8-3-5-11-24-14)26(13-7-10-16(27)28)20(15-9-4-6-12-25-15)18(21(17)29)23(31)33-2/h3-6,8-9,11-12,17-20H,7,10,13H2,1-2H3,(H,27,28)/t17?,18?,19-,20+
InChIKeyXLFJRJNUSLQVFR-KHSMEXAKSA-N
XLogP1.59
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.59
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 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid (CID 24773364) is 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCCC(=O)O)[C@@H]1c1ccccn1.
What is the InChIKey of 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid?
The InChIKey is XLFJRJNUSLQVFR-KHSMEXAKSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-32-22(30)17-19(14-8-3-5-11-24-14)26(13-7-10-16(27)28)20(15-9-4-6-12-25-15)18(21(17)29)23(31)33-2/h3-6,8-9,11-12,17-20H,7,10,13H2,1-2H3,(H,27,28)/t17?,18?,19-,20+.
What are the key properties of 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid?
4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid has a molecular weight of 455.47 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid is sourced from PubChem (CID 24773364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).