methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate

C15H13F2NO4 — CID 118212556

IUPACmethyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(CO)c(F)c2F)c1
InChIInChI=1S/C15H13F2NO4/c1-22-15(21)10-4-5-12(20)18(7-10)6-9-2-3-11(8-19)14(17)13(9)16/h2-5,7,19H,6,8H2,1H3
InChIKeyLHAUMODPXSGGRI-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.45
Rot. Bonds4

About methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate

methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate (PubChem CID 118212556) has the molecular formula C15H13F2NO4 and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate
PubChem CID118212556
Molecular FormulaC15H13F2NO4
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Namemethyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(CO)c(F)c2F)c1
InChIInChI=1S/C15H13F2NO4/c1-22-15(21)10-4-5-12(20)18(7-10)6-9-2-3-11(8-19)14(17)13(9)16/h2-5,7,19H,6,8H2,1H3
InChIKeyLHAUMODPXSGGRI-UHFFFAOYSA-N
XLogP1.45
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate (CID 118212556) is methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccc(CO)c(F)c2F)c1.
What is the InChIKey of methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is LHAUMODPXSGGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO4/c1-22-15(21)10-4-5-12(20)18(7-10)6-9-2-3-11(8-19)14(17)13(9)16/h2-5,7,19H,6,8H2,1H3.
What are the key properties of methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 309.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2,3-difluoro-4-(hydroxymethyl)phenyl]methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 118212556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).