5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid

C12H16N2O4 — CID 104608993

IUPAC5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCN1CC(NCc2cc(C(=O)O)co2)CCC1=O
InChIInChI=1S/C12H16N2O4/c1-14-6-9(2-3-11(14)15)13-5-10-4-8(7-18-10)12(16)17/h4,7,9,13H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyBFKLAZBQYHOQJE-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.69
Rot. Bonds4

About 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid

5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 104608993) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID104608993
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCN1CC(NCc2cc(C(=O)O)co2)CCC1=O
InChIInChI=1S/C12H16N2O4/c1-14-6-9(2-3-11(14)15)13-5-10-4-8(7-18-10)12(16)17/h4,7,9,13H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyBFKLAZBQYHOQJE-UHFFFAOYSA-N
XLogP0.69
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid (CID 104608993) is 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid is CN1CC(NCc2cc(C(=O)O)co2)CCC1=O.
What is the InChIKey of 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is BFKLAZBQYHOQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-6-9(2-3-11(14)15)13-5-10-4-8(7-18-10)12(16)17/h4,7,9,13H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid?
5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methyl-6-oxopiperidin-3-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).