[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate

C18H19FN2O4 — CID 57182607

IUPAC[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate
SMILESCC(C)C(NC=O)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN2O4/c1-12(2)17(20-11-22)18(23)24-10-14-4-3-5-16(21-14)25-15-8-6-13(19)7-9-15/h3-9,11-12,17H,10H2,1-2H3,(H,20,22)
InChIKeyKOCJDIPJEUTHMX-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.83
Rot. Bonds8

About [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate

[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate (PubChem CID 57182607) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate.

Molecular Properties

Compound Name[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate
PubChem CID57182607
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate
SMILESCC(C)C(NC=O)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1
InChIInChI=1S/C18H19FN2O4/c1-12(2)17(20-11-22)18(23)24-10-14-4-3-5-16(21-14)25-15-8-6-13(19)7-9-15/h3-9,11-12,17H,10H2,1-2H3,(H,20,22)
InChIKeyKOCJDIPJEUTHMX-UHFFFAOYSA-N
XLogP2.83
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate?
The IUPAC name of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate (CID 57182607) is [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate.
What is the SMILES notation for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate?
The canonical SMILES for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate is CC(C)C(NC=O)C(=O)OCc1cccc(Oc2ccc(F)cc2)n1.
What is the InChIKey of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate?
The InChIKey is KOCJDIPJEUTHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-12(2)17(20-11-22)18(23)24-10-14-4-3-5-16(21-14)25-15-8-6-13(19)7-9-15/h3-9,11-12,17H,10H2,1-2H3,(H,20,22).
What are the key properties of [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate?
[6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate has a molecular weight of 346.36 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate is sourced from PubChem (CID 57182607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).