2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

C12H13FN2O3 — CID 23049002

IUPAC2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCC(C)COC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C12H13FN2O3/c1-8(2)7-18-12(17)9-5-10(13)11(16)15(6-9)4-3-14/h5-6,8H,4,7H2,1-2H3
InChIKeyLFLGBWDVDKFOPB-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.32
Rot. Bonds4

About 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate

2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (PubChem CID 23049002) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
PubChem CID23049002
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate
SMILESCC(C)COC(=O)c1cc(F)c(=O)n(CC#N)c1
InChIInChI=1S/C12H13FN2O3/c1-8(2)7-18-12(17)9-5-10(13)11(16)15(6-9)4-3-14/h5-6,8H,4,7H2,1-2H3
InChIKeyLFLGBWDVDKFOPB-UHFFFAOYSA-N
XLogP1.32
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The IUPAC name of 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate (CID 23049002) is 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is CC(C)COC(=O)c1cc(F)c(=O)n(CC#N)c1.
What is the InChIKey of 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
The InChIKey is LFLGBWDVDKFOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-8(2)7-18-12(17)9-5-10(13)11(16)15(6-9)4-3-14/h5-6,8H,4,7H2,1-2H3.
What are the key properties of 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate?
2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate has a molecular weight of 252.24 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(cyanomethyl)-5-fluoro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 23049002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).