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

C13H19NO4 — CID 106836382

IUPAC2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
SMILESCC(O)C1CCN(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C13H19NO4/c1-9(15)10-2-5-14(6-3-10)8-12-11(13(16)17)4-7-18-12/h4,7,9-10,15H,2-3,5-6,8H2,1H3,(H,16,17)
InChIKeyNSQUYOAQVGKPQM-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.57
Rot. Bonds4

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

2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid (PubChem CID 106836382) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
PubChem CID106836382
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
SMILESCC(O)C1CCN(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C13H19NO4/c1-9(15)10-2-5-14(6-3-10)8-12-11(13(16)17)4-7-18-12/h4,7,9-10,15H,2-3,5-6,8H2,1H3,(H,16,17)
InChIKeyNSQUYOAQVGKPQM-UHFFFAOYSA-N
XLogP1.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid (CID 106836382) is 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid is CC(O)C1CCN(Cc2occc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
The InChIKey is NSQUYOAQVGKPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(15)10-2-5-14(6-3-10)8-12-11(13(16)17)4-7-18-12/h4,7,9-10,15H,2-3,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid?
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 106836382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).