methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate

C12H14F2N2O3 — CID 137450694

IUPACmethyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCNCC2(F)F)c1=O
InChIInChI=1S/C12H14F2N2O3/c1-19-11(18)8-3-2-6-16(10(8)17)9-4-5-15-7-12(9,13)14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyMRIDDWHJHDCEPX-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.80
Rot. Bonds2

About methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate

methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate (PubChem CID 137450694) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate
PubChem CID137450694
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namemethyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCNCC2(F)F)c1=O
InChIInChI=1S/C12H14F2N2O3/c1-19-11(18)8-3-2-6-16(10(8)17)9-4-5-15-7-12(9,13)14/h2-3,6,9,15H,4-5,7H2,1H3
InChIKeyMRIDDWHJHDCEPX-UHFFFAOYSA-N
XLogP0.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate (CID 137450694) is methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(C2CCNCC2(F)F)c1=O.
What is the InChIKey of methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate?
The InChIKey is MRIDDWHJHDCEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-19-11(18)8-3-2-6-16(10(8)17)9-4-5-15-7-12(9,13)14/h2-3,6,9,15H,4-5,7H2,1H3.
What are the key properties of methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate?
methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate has a molecular weight of 272.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3-difluoropiperidin-4-yl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).