5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid

C14H21NO3 — CID 43621112

IUPAC5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC1CCCN(Cc2cc(C)c(C(=O)O)o2)C1
InChIInChI=1S/C14H21NO3/c1-3-11-5-4-6-15(8-11)9-12-7-10(2)13(18-12)14(16)17/h7,11H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyJHBJPFHGCRBRRB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.91
Rot. Bonds4

About 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid

5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 43621112) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID43621112
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCC1CCCN(Cc2cc(C)c(C(=O)O)o2)C1
InChIInChI=1S/C14H21NO3/c1-3-11-5-4-6-15(8-11)9-12-7-10(2)13(18-12)14(16)17/h7,11H,3-6,8-9H2,1-2H3,(H,16,17)
InChIKeyJHBJPFHGCRBRRB-UHFFFAOYSA-N
XLogP2.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
methyl 5-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62355956
5-[(2-ethylmorpholin-4-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621103
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 65281605
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
methyl 5-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62063570
N-[[5-[(3-ethylpiperidin-1-yl)methyl]-2-methylfuran-3-yl]methyl]propan-2-amine
CID 62432690
3-methyl-5-[(3-methyl-4-phenylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 136570155

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid (CID 43621112) is 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid is CCC1CCCN(Cc2cc(C)c(C(=O)O)o2)C1.
What is the InChIKey of 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is JHBJPFHGCRBRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-11-5-4-6-15(8-11)9-12-7-10(2)13(18-12)14(16)17/h7,11H,3-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid?
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43621112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).