2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

C13H16BrNO3 — CID 66262508

IUPAC2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC[C@@H](O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-9-2-3-12(11(14)6-9)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyUEIPAOPJRAQCJN-SNVBAGLBSA-N
MW314.18 g/mol
LogP1.73
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone

2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 66262508) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID66262508
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC[C@@H](O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO3/c1-9-2-3-12(11(14)6-9)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyUEIPAOPJRAQCJN-SNVBAGLBSA-N
XLogP1.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680353
1-(3-aminopyrrolidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119482915
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 124611774
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone (CID 66262508) is 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CC[C@@H](O)C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is UEIPAOPJRAQCJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-2-3-12(11(14)6-9)18-8-13(17)15-5-4-10(16)7-15/h2-3,6,10,16H,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone?
2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 314.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 66262508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).