1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

C15H22N2O3 — CID 126836527

IUPAC1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCCOC1CN(C(=O)CCc2ccncc2)CC1CO
InChIInChI=1S/C15H22N2O3/c1-2-20-14-10-17(9-13(14)11-18)15(19)4-3-12-5-7-16-8-6-12/h5-8,13-14,18H,2-4,9-11H2,1H3
InChIKeyGSTHHOBDBDXKMN-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.87
Rot. Bonds6

About 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one

1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 126836527) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID126836527
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCCOC1CN(C(=O)CCc2ccncc2)CC1CO
InChIInChI=1S/C15H22N2O3/c1-2-20-14-10-17(9-13(14)11-18)15(19)4-3-12-5-7-16-8-6-12/h5-8,13-14,18H,2-4,9-11H2,1H3
InChIKeyGSTHHOBDBDXKMN-UHFFFAOYSA-N
XLogP0.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-4-methylpyrrolidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 103575681
1-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70713701
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357
1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 167758609
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 114779032
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
3-pyridin-4-yl-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 123982868
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one (CID 126836527) is 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is CCOC1CN(C(=O)CCc2ccncc2)CC1CO.
What is the InChIKey of 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is GSTHHOBDBDXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-20-14-10-17(9-13(14)11-18)15(19)4-3-12-5-7-16-8-6-12/h5-8,13-14,18H,2-4,9-11H2,1H3.
What are the key properties of 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 278.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 126836527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).