1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

C16H23NO3 — CID 103726740

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C16H23NO3/c1-12(2)13-6-4-5-7-14(13)20-10-15(18)17-9-8-16(3,19)11-17/h4-7,12,19H,8-11H2,1-3H3
InChIKeyPKGREBUQROWQCE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.17
Rot. Bonds4

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (PubChem CID 103726740) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
PubChem CID103726740
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1ccccc1OCC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C16H23NO3/c1-12(2)13-6-4-5-7-14(13)20-10-15(18)17-9-8-16(3,19)11-17/h4-7,12,19H,8-11H2,1-3H3
InChIKeyPKGREBUQROWQCE-UHFFFAOYSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
2-(2-fluorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875253
2-(2,4-difluorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727182
1-(4-benzoylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 18112391
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
1-[2-(2-propan-2-ylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63005639
2-(4-chloro-2-methylphenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726941
2-(2-butan-2-ylphenoxy)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 56754034
2-[2-[(2S)-butan-2-yl]phenoxy]-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 95216348
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727030

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone (CID 103726740) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone is CC(C)c1ccccc1OCC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
The InChIKey is PKGREBUQROWQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)13-6-4-5-7-14(13)20-10-15(18)17-9-8-16(3,19)11-17/h4-7,12,19H,8-11H2,1-3H3.
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone has a molecular weight of 277.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 103726740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).