2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone

C12H18N2O3 — CID 113242919

IUPAC2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(CO)o1)N1CCCC1
InChIInChI=1S/C12H18N2O3/c15-9-11-4-3-10(17-11)7-13-8-12(16)14-5-1-2-6-14/h3-4,13,15H,1-2,5-9H2
InChIKeyXBTHATZXUOAUHU-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.48
Rot. Bonds5

About 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone

2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 113242919) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID113242919
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(CO)o1)N1CCCC1
InChIInChI=1S/C12H18N2O3/c15-9-11-4-3-10(17-11)7-13-8-12(16)14-5-1-2-6-14/h3-4,13,15H,1-2,5-9H2
InChIKeyXBTHATZXUOAUHU-UHFFFAOYSA-N
XLogP0.48
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115745353
methyl 5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylate
CID 112684787
2-[(5-nitrofuran-2-yl)methylamino]-1-piperidin-1-ylethanone
CID 112689835
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
[5-[(piperidin-1-ylamino)methyl]furan-2-yl]methanol
CID 83007473
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 106371910
1-pyrrolidin-1-yl-2-(1,3-thiazol-5-ylmethylamino)ethanone
CID 115732052
2-[(2-ethylpyrazol-3-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115761675
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
1-(azepan-1-yl)-2-(thiophen-3-ylmethylamino)ethanone
CID 60975399

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone (CID 113242919) is 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1ccc(CO)o1)N1CCCC1.
What is the InChIKey of 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is XBTHATZXUOAUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-9-11-4-3-10(17-11)7-13-8-12(16)14-5-1-2-6-14/h3-4,13,15H,1-2,5-9H2.
What are the key properties of 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone?
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 238.29 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113242919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).