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

C13H19NO4 — CID 112626173

IUPAC5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCC(C(C)O)C2)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(15)10-3-4-14(6-10)7-11-5-12(13(16)17)9(2)18-11/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyJIONPGMRWOIVLU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.49
Rot. Bonds4

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

5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 112626173) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID112626173
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2CCC(C(C)O)C2)cc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(15)10-3-4-14(6-10)7-11-5-12(13(16)17)9(2)18-11/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyJIONPGMRWOIVLU-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid (CID 112626173) is 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN2CCC(C(C)O)C2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is JIONPGMRWOIVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(15)10-3-4-14(6-10)7-11-5-12(13(16)17)9(2)18-11/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid?
5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 112626173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).