2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

C13H16BrNO4 — CID 79403271

IUPAC2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-8-2-3-12(9(14)4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+
InChIKeyBIZMRMFQJPCXRT-PHIMTYICSA-N
MW330.18 g/mol
LogP0.70
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone

2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 79403271) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID79403271
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c(Br)c1
InChIInChI=1S/C13H16BrNO4/c1-8-2-3-12(9(14)4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+
InChIKeyBIZMRMFQJPCXRT-PHIMTYICSA-N
XLogP0.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262508
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
N-[1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidin-4-yl]ethenesulfonamide
CID 170069452
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 79403271) is 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is Cc1ccc(OCC(=O)N2C[C@@H](O)[C@@H](O)C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is BIZMRMFQJPCXRT-PHIMTYICSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8-2-3-12(9(14)4-8)19-7-13(18)15-5-10(16)11(17)6-15/h2-4,10-11,16-17H,5-7H2,1H3/t10-,11+.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 330.18 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).