5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid

C13H18N2O4 — CID 63317125

IUPAC5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCC(=O)N2CCCC2)o1
InChIInChI=1S/C13H18N2O4/c16-12(15-7-1-2-8-15)5-6-14-9-10-3-4-11(19-10)13(17)18/h3-4,14H,1-2,5-9H2,(H,17,18)
InChIKeyZNHZQTNDCQTEOA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.08
Rot. Bonds6

About 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid

5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 63317125) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID63317125
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCC(=O)N2CCCC2)o1
InChIInChI=1S/C13H18N2O4/c16-12(15-7-1-2-8-15)5-6-14-9-10-3-4-11(19-10)13(17)18/h3-4,14H,1-2,5-9H2,(H,17,18)
InChIKeyZNHZQTNDCQTEOA-UHFFFAOYSA-N
XLogP1.08
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[[3-oxo-3-(propan-2-ylamino)propyl]amino]methyl]furan-2-carboxylic acid
CID 113409692
1-(azepan-1-yl)-3-(furan-2-ylmethylamino)propan-1-one
CID 109018638
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
3-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
CID 103263214
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585147
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 113242919
1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one
CID 119125549
2-[(5-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115745353

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid (CID 63317125) is 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNCCC(=O)N2CCCC2)o1.
What is the InChIKey of 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is ZNHZQTNDCQTEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-12(15-7-1-2-8-15)5-6-14-9-10-3-4-11(19-10)13(17)18/h3-4,14H,1-2,5-9H2,(H,17,18).
What are the key properties of 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid?
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).