2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

C16H23NO3 — CID 115966187

IUPAC2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C(C)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-4-5-12(2)15(8-11)20-10-16(19)17-7-6-14(9-17)13(3)18/h4-5,8,13-14,18H,6-7,9-10H2,1-3H3
InChIKeyWFJFBCPHPXDVMH-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.91
Rot. Bonds4

About 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone

2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (PubChem CID 115966187) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
PubChem CID115966187
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCC(C(C)O)C2)c1
InChIInChI=1S/C16H23NO3/c1-11-4-5-12(2)15(8-11)20-10-16(19)17-7-6-14(9-17)13(3)18/h4-5,8,13-14,18H,6-7,9-10H2,1-3H3
InChIKeyWFJFBCPHPXDVMH-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 115966082
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
2-(2-ethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023413
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 120660261
1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 103822577
2-(2,4-dimethylphenoxy)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 134023893
1-(3-aminopyrrolidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119482915
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone (CID 115966187) is 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C)c(OCC(=O)N2CCC(C(C)O)C2)c1.
What is the InChIKey of 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WFJFBCPHPXDVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-4-5-12(2)15(8-11)20-10-16(19)17-7-6-14(9-17)13(3)18/h4-5,8,13-14,18H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone?
2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 277.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115966187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).