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

C16H26N2O3S — CID 70781611

IUPAC[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO
InChIInChI=1S/C16H26N2O3S/c1-3-17(6-7-19)8-13-9-18(10-14(13)11-20)16(21)15-5-4-12(2)22-15/h4-5,13-14,19-20H,3,6-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyGROFXJOJFRKEDD-ZIAGYGMSSA-N
MW326.46 g/mol
LogP1.05
Rot. Bonds7

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

[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 70781611) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID70781611
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO
InChIInChI=1S/C16H26N2O3S/c1-3-17(6-7-19)8-13-9-18(10-14(13)11-20)16(21)15-5-4-12(2)22-15/h4-5,13-14,19-20H,3,6-11H2,1-2H3/t13-,14-/m1/s1
InChIKeyGROFXJOJFRKEDD-ZIAGYGMSSA-N
XLogP1.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 70781611) is [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2ccc(C)s2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is GROFXJOJFRKEDD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-17(6-7-19)8-13-9-18(10-14(13)11-20)16(21)15-5-4-12(2)22-15/h4-5,13-14,19-20H,3,6-11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 326.46 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 70781611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).