4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

C15H16ClFN2O5 — CID 175406031

IUPAC4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESCC1CC(Cc2nc(Cl)cc(C=O)c2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C15H16ClFN2O5/c1-8-5-15(13(21)22,2-3-19(8)14(23)24)6-10-12(17)9(7-20)4-11(16)18-10/h4,7-8H,2-3,5-6H2,1H3,(H,21,22)(H,23,24)
InChIKeyYOYFUDJGPFJLJB-UHFFFAOYSA-N
MW358.75 g/mol
LogP2.46
Rot. Bonds4

About 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid

4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (PubChem CID 175406031) has the molecular formula C15H16ClFN2O5 and a molecular weight of 358.75 g/mol. Its IUPAC name is 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
PubChem CID175406031
Molecular FormulaC15H16ClFN2O5
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid
SMILESCC1CC(Cc2nc(Cl)cc(C=O)c2F)(C(=O)O)CCN1C(=O)O
InChIInChI=1S/C15H16ClFN2O5/c1-8-5-15(13(21)22,2-3-19(8)14(23)24)6-10-12(17)9(7-20)4-11(16)18-10/h4,7-8H,2-3,5-6H2,1H3,(H,21,22)(H,23,24)
InChIKeyYOYFUDJGPFJLJB-UHFFFAOYSA-N
XLogP2.46
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The IUPAC name of 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid (CID 175406031) is 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid.
What is the SMILES notation for 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The canonical SMILES for 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is CC1CC(Cc2nc(Cl)cc(C=O)c2F)(C(=O)O)CCN1C(=O)O.
What is the InChIKey of 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
The InChIKey is YOYFUDJGPFJLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O5/c1-8-5-15(13(21)22,2-3-19(8)14(23)24)6-10-12(17)9(7-20)4-11(16)18-10/h4,7-8H,2-3,5-6H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid?
4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid has a molecular weight of 358.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-fluoro-4-formyl-2-pyridinyl)methyl]-2-methylpiperidine-1,4-dicarboxylic acid is sourced from PubChem (CID 175406031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).