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

C13H19NO4 — CID 112748717

IUPAC5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCC2CCO)oc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-9-7-11(18-12(9)13(16)17)8-14-5-2-3-10(14)4-6-15/h7,10,15H,2-6,8H2,1H3,(H,16,17)
InChIKeyKEGNAIBAMGRDBD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds5

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

5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 112748717) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID112748717
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CN2CCCC2CCO)oc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-9-7-11(18-12(9)13(16)17)8-14-5-2-3-10(14)4-6-15/h7,10,15H,2-6,8H2,1H3,(H,16,17)
InChIKeyKEGNAIBAMGRDBD-UHFFFAOYSA-N
XLogP1.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 43621061
methyl 5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62014550
5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 104967824
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 107223516
5-[(3-cyclobutyloxypiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 138004391
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
methyl 5-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62355956
4-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]-5-methylfuran-2-carboxylic acid
CID 55076314
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
4-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-6,8-dimethylchromen-2-one
CID 3818799
5-[(4,4-dimethylazepan-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 65281605

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid (CID 112748717) is 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CN2CCCC2CCO)oc1C(=O)O.
What is the InChIKey of 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is KEGNAIBAMGRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-7-11(18-12(9)13(16)17)8-14-5-2-3-10(14)4-6-15/h7,10,15H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid?
5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 112748717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).