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

C12H13BrClNO4 — CID 79411195

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H13BrClNO4/c13-8-3-7(14)1-2-11(8)19-6-12(18)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-6H2/t9-,10+
InChIKeyKYVXKWHQTQEFHH-AOOOYVTPSA-N
MW350.60 g/mol
LogP1.05
Rot. Bonds3

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

2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (PubChem CID 79411195) has the molecular formula C12H13BrClNO4 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
PubChem CID79411195
Molecular FormulaC12H13BrClNO4
Molecular Weight350.60 g/mol
Exact Mass348.97
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H13BrClNO4/c13-8-3-7(14)1-2-11(8)19-6-12(18)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-6H2/t9-,10+
InChIKeyKYVXKWHQTQEFHH-AOOOYVTPSA-N
XLogP1.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727030
1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793924
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone (CID 79411195) is 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Br)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
The InChIKey is KYVXKWHQTQEFHH-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H13BrClNO4/c13-8-3-7(14)1-2-11(8)19-6-12(18)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-6H2/t9-,10+.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone?
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone has a molecular weight of 350.60 g/mol, XLogP of 1.05, 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-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 79411195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).