methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate

C11H14FNO3 — CID 171158710

IUPACmethyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(C)(C)F)c1
InChIInChI=1S/C11H14FNO3/c1-11(2,12)7-13-6-8(10(15)16-3)4-5-9(13)14/h4-6H,7H2,1-3H3
InChIKeyAMDBQTCUDOLOGH-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.38
Rot. Bonds3

About methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate

methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate (PubChem CID 171158710) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate
PubChem CID171158710
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Namemethyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(CC(C)(C)F)c1
InChIInChI=1S/C11H14FNO3/c1-11(2,12)7-13-6-8(10(15)16-3)4-5-9(13)14/h4-6H,7H2,1-3H3
InChIKeyAMDBQTCUDOLOGH-UHFFFAOYSA-N
XLogP1.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate (CID 171158710) is methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(CC(C)(C)F)c1.
What is the InChIKey of methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate?
The InChIKey is AMDBQTCUDOLOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(2,12)7-13-6-8(10(15)16-3)4-5-9(13)14/h4-6H,7H2,1-3H3.
What are the key properties of methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate?
methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate has a molecular weight of 227.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoro-2-methylpropyl)-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 171158710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).