2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid

C14H16ClFN2O4 — CID 23117195

IUPAC2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2nc(Cl)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16ClFN2O4/c1-2-22-14(21)8-3-5-18(6-4-8)12-10(16)7-9(13(19)20)11(15)17-12/h7-8H,2-6H2,1H3,(H,19,20)
InChIKeyHJVPXGQXVNVTTQ-UHFFFAOYSA-N
MW330.74 g/mol
LogP2.35
Rot. Bonds4

About 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid

2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid (PubChem CID 23117195) has the molecular formula C14H16ClFN2O4 and a molecular weight of 330.74 g/mol. Its IUPAC name is 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid
PubChem CID23117195
Molecular FormulaC14H16ClFN2O4
Molecular Weight330.74 g/mol
Exact Mass330.08
IUPAC Name2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid
SMILESCCOC(=O)C1CCN(c2nc(Cl)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16ClFN2O4/c1-2-22-14(21)8-3-5-18(6-4-8)12-10(16)7-9(13(19)20)11(15)17-12/h7-8H,2-6H2,1H3,(H,19,20)
InChIKeyHJVPXGQXVNVTTQ-UHFFFAOYSA-N
XLogP2.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid (CID 23117195) is 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid is CCOC(=O)C1CCN(c2nc(Cl)c(C(=O)O)cc2F)CC1.
What is the InChIKey of 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid?
The InChIKey is HJVPXGQXVNVTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O4/c1-2-22-14(21)8-3-5-18(6-4-8)12-10(16)7-9(13(19)20)11(15)17-12/h7-8H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid?
2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid has a molecular weight of 330.74 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-ethoxycarbonylpiperidin-1-yl)-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 23117195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).