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

C14H21NO3 — CID 62124826

IUPAC5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCCC(C)C2C)cc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-5-4-6-15(10(9)2)8-12-7-13(14(16)17)11(3)18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyBKCATRGFBQOPQK-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.91
Rot. Bonds3

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

5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 62124826) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID62124826
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCCC(C)C2C)cc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-5-4-6-15(10(9)2)8-12-7-13(14(16)17)11(3)18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyBKCATRGFBQOPQK-UHFFFAOYSA-N
XLogP2.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-[(2,3-dimethylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 55054227
5-[(5-ethyl-2-methylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 112734477
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
N-[[4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylfuran-2-yl]methyl]propan-2-amine
CID 62412465
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477289
4-[(2,3-dimethylpiperidin-1-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727249
5-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 66375956
5-[(4-ethoxypiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61218614
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 54907820
2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 63625298

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid (CID 62124826) is 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN2CCCC(C)C2C)cc1C(=O)O.
What is the InChIKey of 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is BKCATRGFBQOPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-5-4-6-15(10(9)2)8-12-7-13(14(16)17)11(3)18-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 62124826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).