5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

C14H21NO4 — CID 106836377

IUPAC5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCC(C(C)O)CC2)oc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-7-12(19-13(9)14(17)18)8-15-5-3-11(4-6-15)10(2)16/h7,10-11,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyJVDJUTMSESYIBE-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.88
Rot. Bonds4

About 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid

5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 106836377) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID106836377
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCC(C(C)O)CC2)oc1C(=O)O
InChIInChI=1S/C14H21NO4/c1-9-7-12(19-13(9)14(17)18)8-15-5-3-11(4-6-15)10(2)16/h7,10-11,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyJVDJUTMSESYIBE-UHFFFAOYSA-N
XLogP1.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
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
5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 112626173
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-[(2-ethylmorpholin-4-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621103
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
1-[[5-(hydrazinecarbonyl)-4-methylfuran-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 63585162
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 112748717

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (CID 106836377) is 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN2CCC(C(C)O)CC2)oc1C(=O)O.
What is the InChIKey of 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is JVDJUTMSESYIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-7-12(19-13(9)14(17)18)8-15-5-3-11(4-6-15)10(2)16/h7,10-11,16H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 267.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106836377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).