(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C17H28N2O4 — CID 70781211

IUPAC(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cc(C)oc2C)C[C@@H]1CO
InChIInChI=1S/C17H28N2O4/c1-4-18(5-6-20)8-14-9-19(10-15(14)11-21)17(22)16-7-12(2)23-13(16)3/h7,14-15,20-21H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyMWNFSXPSZYBOHZ-HUUCEWRRSA-N
MW324.42 g/mol
LogP0.89
Rot. Bonds7

About (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70781211) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70781211
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2cc(C)oc2C)C[C@@H]1CO
InChIInChI=1S/C17H28N2O4/c1-4-18(5-6-20)8-14-9-19(10-15(14)11-21)17(22)16-7-12(2)23-13(16)3/h7,14-15,20-21H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyMWNFSXPSZYBOHZ-HUUCEWRRSA-N
XLogP0.89
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70781211) is (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2cc(C)oc2C)C[C@@H]1CO.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MWNFSXPSZYBOHZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-4-18(5-6-20)8-14-9-19(10-15(14)11-21)17(22)16-7-12(2)23-13(16)3/h7,14-15,20-21H,4-6,8-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 324.42 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70781211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).