3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid

C13H19NO3 — CID 43621030

IUPAC3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCC(C)CC2)oc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-3-5-14(6-4-9)8-11-7-10(2)12(17-11)13(15)16/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyUYLPGDZDCZXVIC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.52
Rot. Bonds3

About 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid

3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 43621030) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID43621030
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1cc(CN2CCC(C)CC2)oc1C(=O)O
InChIInChI=1S/C13H19NO3/c1-9-3-5-14(6-4-9)8-11-7-10(2)12(17-11)13(15)16/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyUYLPGDZDCZXVIC-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
3-methyl-5-[(3-methylpyrrolidin-1-yl)methyl]furan-2-carbohydrazide
CID 63572859
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 65281605
3-methyl-5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]furan-2-carboxylic acid
CID 62968587
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
5-[(2-ethylmorpholin-4-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621103
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
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 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid (CID 43621030) is 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid is Cc1cc(CN2CCC(C)CC2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is UYLPGDZDCZXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-5-14(6-4-9)8-11-7-10(2)12(17-11)13(15)16/h7,9H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid?
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43621030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).