3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid

C12H16N2O4 — CID 103248585

IUPAC3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNC2CCCNC2=O)oc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7-5-8(18-10(7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyJBUMJLNQFFVEAW-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.65
Rot. Bonds4

About 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid

3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103248585) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID103248585
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid
SMILESCc1cc(CNC2CCCNC2=O)oc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-7-5-8(18-10(7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyJBUMJLNQFFVEAW-UHFFFAOYSA-N
XLogP0.65
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[[(5-oxopyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 106190640
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
5-methyl-4-[[(2-oxopiperidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103248610
5-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 114178848
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629
5-[[(3,4-dimethylcyclohexyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103253350
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-(phenoxymethyl)furan-2-carboxamide
CID 95120272
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
3-[(5-iodofuran-2-yl)methylamino]azepan-2-one
CID 43782035

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid (CID 103248585) is 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid is Cc1cc(CNC2CCCNC2=O)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is JBUMJLNQFFVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-5-8(18-10(7)12(16)17)6-14-9-3-2-4-13-11(9)15/h5,9,14H,2-4,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(2-oxopiperidin-3-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103248585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).