(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H11BrFNO3 — CID 79404118

IUPAC(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Br)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11BrFNO3/c12-8-3-6(13)1-2-7(8)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5H2/t9-,10+
InChIKeyWUFMRGIIOSNLPW-AOOOYVTPSA-N
MW304.12 g/mol
LogP0.77
Rot. Bonds1

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

(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79404118) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79404118
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Br)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H11BrFNO3/c12-8-3-6(13)1-2-7(8)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5H2/t9-,10+
InChIKeyWUFMRGIIOSNLPW-AOOOYVTPSA-N
XLogP0.77
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
(2-bromo-4-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564487
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(2-bromo-4-fluorophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 43430549
(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413824
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(2-bromo-4-fluorophenyl)methanone
CID 81096047
(2-bromo-4-fluorophenyl)-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 47914309
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(2-bromo-4-fluorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63979402
(2-bromo-4-fluorophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114777044
(2-bromo-4-fluorophenyl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 81486307

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79404118) is (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1ccc(F)cc1Br)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is WUFMRGIIOSNLPW-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c12-8-3-6(13)1-2-7(8)11(17)14-4-9(15)10(16)5-14/h1-3,9-10,15-16H,4-5H2/t9-,10+.
What are the key properties of (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 304.12 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).