2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid

C13H19NO3 — CID 62332325

IUPAC2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1CCN(Cc2occc2C(=O)O)C(C)C1
InChIInChI=1S/C13H19NO3/c1-9-3-5-14(10(2)7-9)8-12-11(13(15)16)4-6-17-12/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyHJMWIXBGLIIXNL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.60
Rot. Bonds3

About 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid

2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 62332325) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID62332325
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCC1CCN(Cc2occc2C(=O)O)C(C)C1
InChIInChI=1S/C13H19NO3/c1-9-3-5-14(10(2)7-9)8-12-11(13(15)16)4-6-17-12/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,16)
InChIKeyHJMWIXBGLIIXNL-UHFFFAOYSA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)furan-3-carboxylic acid
CID 43628353
methyl 2-[(2-methylpiperidin-1-yl)methyl]furan-3-carboxylate
CID 51075350
N-[[2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 62431404
[5-[(2,4-dimethylpiperidin-1-yl)methyl]furan-2-yl]methanamine
CID 62429634
4-[(2,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63883370
2-[(3-ethylmorpholin-4-yl)methyl]furan-3-carboxylic acid
CID 43613412
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 106836382
2-[(2-ethyl-3-oxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 63600974
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid
CID 114512897
3-[(2,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145764

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid (CID 62332325) is 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid is CC1CCN(Cc2occc2C(=O)O)C(C)C1.
What is the InChIKey of 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is HJMWIXBGLIIXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-5-14(10(2)7-9)8-12-11(13(15)16)4-6-17-12/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid?
2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62332325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).