5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

C14H21NO3 — CID 104967824

IUPAC5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2[C@H](C)CCC[C@@H]2C)oc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-7-12(18-13(9)14(16)17)8-15-10(2)5-4-6-11(15)3/h7,10-11H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+
InChIKeyBXNPQWZERBCMQU-PHIMTYICSA-N
MW251.33 g/mol
LogP3.05
Rot. Bonds3

About 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 104967824) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID104967824
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2[C@H](C)CCC[C@@H]2C)oc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9-7-12(18-13(9)14(16)17)8-15-10(2)5-4-6-11(15)3/h7,10-11H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+
InChIKeyBXNPQWZERBCMQU-PHIMTYICSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (CID 104967824) is 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN2[C@H](C)CCC[C@@H]2C)oc1C(=O)O.
What is the InChIKey of 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is BXNPQWZERBCMQU-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-12(18-13(9)14(16)17)8-15-10(2)5-4-6-11(15)3/h7,10-11H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+.
What are the key properties of 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 104967824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).