5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid

C13H19NO4 — CID 79084182

IUPAC5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)C1CCOCC1
InChIInChI=1S/C13H19NO4/c1-9(11-3-4-12(18-11)13(15)16)14(2)10-5-7-17-8-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16)
InChIKeyWMMDSPSQIGGNHK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.15
Rot. Bonds4

About 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid

5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid (PubChem CID 79084182) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
PubChem CID79084182
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)C1CCOCC1
InChIInChI=1S/C13H19NO4/c1-9(11-3-4-12(18-11)13(15)16)14(2)10-5-7-17-8-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16)
InChIKeyWMMDSPSQIGGNHK-UHFFFAOYSA-N
XLogP2.15
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]furan-2-carboxylic acid
CID 20990725
5-[1-[methyl-(1-methylpiperidin-3-yl)amino]ethyl]furan-2-carboxylic acid
CID 79089965
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
methyl 5-[1-[(4-ethylcyclohexyl)-methylamino]ethyl]furan-2-carboxylate
CID 79084990
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 20992998
5-[1-(oxolan-3-yloxy)ethyl]furan-2-carboxylic acid
CID 79083632
2-[methyl(oxan-4-yl)amino]pentan-3-one
CID 64868191
5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
methyl 4-[1-[methyl(oxan-4-yl)amino]ethyl]benzoate
CID 143159418
methyl 5-[1-[methyl(thiolan-3-yl)amino]ethyl]furan-2-carboxylate
CID 79084096

Frequently Asked Questions

What is the IUPAC name of 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid (CID 79084182) is 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N(C)C1CCOCC1.
What is the InChIKey of 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid?
The InChIKey is WMMDSPSQIGGNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(11-3-4-12(18-11)13(15)16)14(2)10-5-7-17-8-6-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid?
5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[methyl(oxan-4-yl)amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).