methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate

C13H14F2N2O3 — CID 79837805

IUPACmethyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCC(=O)NC2)c(F)c1F
InChIInChI=1S/C13H14F2N2O3/c1-20-13(19)8-3-4-9(12(15)11(8)14)17-7-2-5-10(18)16-6-7/h3-4,7,17H,2,5-6H2,1H3,(H,16,18)
InChIKeyNMEUCUPKQXOMRG-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.44
Rot. Bonds3

About methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate

methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate (PubChem CID 79837805) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
PubChem CID79837805
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Namemethyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCC(=O)NC2)c(F)c1F
InChIInChI=1S/C13H14F2N2O3/c1-20-13(19)8-3-4-9(12(15)11(8)14)17-7-2-5-10(18)16-6-7/h3-4,7,17H,2,5-6H2,1H3,(H,16,18)
InChIKeyNMEUCUPKQXOMRG-UHFFFAOYSA-N
XLogP1.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate (CID 79837805) is methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate is COC(=O)c1ccc(NC2CCC(=O)NC2)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate?
The InChIKey is NMEUCUPKQXOMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-20-13(19)8-3-4-9(12(15)11(8)14)17-7-2-5-10(18)16-6-7/h3-4,7,17H,2,5-6H2,1H3,(H,16,18).
What are the key properties of methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate?
methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate has a molecular weight of 284.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate is sourced from PubChem (CID 79837805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).