2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C15H21NO2 — CID 66260901

IUPAC2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C15H21NO2/c1-11-5-6-12(2)13(8-11)9-15(18)16-7-3-4-14(16)10-17/h5-6,8,14,17H,3-4,7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyQCBANSABEWDYFE-AWEZNQCLSA-N
MW247.34 g/mol
LogP1.83
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 66260901) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID66260901
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCC[C@H]2CO)c1
InChIInChI=1S/C15H21NO2/c1-11-5-6-12(2)13(8-11)9-15(18)16-7-3-4-14(16)10-17/h5-6,8,14,17H,3-4,7,9-10H2,1-2H3/t14-/m0/s1
InChIKeyQCBANSABEWDYFE-AWEZNQCLSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
(2S)-N-[2-(2,4-dimethylphenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111428098
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
methyl (2R)-1-[2-(2,5-dimethylphenyl)acetyl]piperidine-2-carboxylate
CID 79835771
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
CID 110411236
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
2-(2,4-dichlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030140
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
1-(2-ethylpyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
CID 110671107

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 66260901) is 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C)c(CC(=O)N2CCC[C@H]2CO)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QCBANSABEWDYFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-6-12(2)13(8-11)9-15(18)16-7-3-4-14(16)10-17/h5-6,8,14,17H,3-4,7,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66260901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).