3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione

C19H22FNO5 — CID 59492080

IUPAC3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1nc(CF)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C19H22FNO5/c1-25-6-7-26-10-15-14(5-4-13(9-20)21-15)19(24)16-17(22)11-2-3-12(8-11)18(16)23/h4-5,11-12,16H,2-3,6-10H2,1H3
InChIKeyIKRROXMJPMYNMG-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.08
Rot. Bonds8

About 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione

3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 59492080) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID59492080
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCOCCOCc1nc(CF)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C19H22FNO5/c1-25-6-7-26-10-15-14(5-4-13(9-20)21-15)19(24)16-17(22)11-2-3-12(8-11)18(16)23/h4-5,11-12,16H,2-3,6-10H2,1H3
InChIKeyIKRROXMJPMYNMG-UHFFFAOYSA-N
XLogP2.08
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione (CID 59492080) is 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione is COCCOCc1nc(CF)ccc1C(=O)C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is IKRROXMJPMYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5/c1-25-6-7-26-10-15-14(5-4-13(9-20)21-15)19(24)16-17(22)11-2-3-12(8-11)18(16)23/h4-5,11-12,16H,2-3,6-10H2,1H3.
What are the key properties of 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione?
3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 363.39 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(fluoromethyl)-2-(2-methoxyethoxymethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 59492080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).