2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H21NO3 — CID 79030302

IUPAC2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC[C@@H]2CO)c(C)c1
InChIInChI=1S/C15H21NO3/c1-11-5-6-14(12(2)8-11)19-10-15(18)16-7-3-4-13(16)9-17/h5-6,8,13,17H,3-4,7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyKUEQLAINCMFMKQ-CYBMUJFWSA-N
MW263.34 g/mol
LogP1.67
Rot. Bonds4

About 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 79030302) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID79030302
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCC[C@@H]2CO)c(C)c1
InChIInChI=1S/C15H21NO3/c1-11-5-6-14(12(2)8-11)19-10-15(18)16-7-3-4-13(16)9-17/h5-6,8,13,17H,3-4,7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyKUEQLAINCMFMKQ-CYBMUJFWSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2,4-dimethylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112977889
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124696648
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
2-(2,4-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42919830
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
2-(2-methoxy-4-methylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124684857

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 79030302) is 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCC[C@@H]2CO)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is KUEQLAINCMFMKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-5-6-14(12(2)8-11)19-10-15(18)16-7-3-4-13(16)9-17/h5-6,8,13,17H,3-4,7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79030302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).