5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid

C12H17NO4 — CID 63317293

IUPAC5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCC2CCCO2)o1
InChIInChI=1S/C12H17NO4/c14-12(15)11-4-3-10(17-11)8-13-6-5-9-2-1-7-16-9/h3-4,9,13H,1-2,5-8H2,(H,14,15)
InChIKeyOHMKKMGCIDSJCB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.64
Rot. Bonds6

About 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid

5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 63317293) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID63317293
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCCC2CCCO2)o1
InChIInChI=1S/C12H17NO4/c14-12(15)11-4-3-10(17-11)8-13-6-5-9-2-1-7-16-9/h3-4,9,13H,1-2,5-8H2,(H,14,15)
InChIKeyOHMKKMGCIDSJCB-UHFFFAOYSA-N
XLogP1.64
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid (CID 63317293) is 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNCCC2CCCO2)o1.
What is the InChIKey of 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is OHMKKMGCIDSJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-12(15)11-4-3-10(17-11)8-13-6-5-9-2-1-7-16-9/h3-4,9,13H,1-2,5-8H2,(H,14,15).
What are the key properties of 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63317293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).