2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

C13H16BrNO3 — CID 62916938

IUPAC2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C13H16BrNO3/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3
InChIKeyILWNNFRSKCCUFF-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.81
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one

2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (PubChem CID 62916938) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
PubChem CID62916938
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(O)C1
InChIInChI=1S/C13H16BrNO3/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3
InChIKeyILWNNFRSKCCUFF-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 63106235
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 55130764
1-(3-hydroxypyrrolidin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 62916587
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 66262018
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
1-(4-hydroxypiperidin-1-yl)-2-(4-phenylphenoxy)propan-1-one
CID 110888002
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenoxy)propan-1-one;hydrochloride
CID 120655634

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one (CID 62916938) is 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCC(O)C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
The InChIKey is ILWNNFRSKCCUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9(13(17)15-7-6-11(16)8-15)18-12-4-2-10(14)3-5-12/h2-5,9,11,16H,6-8H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one?
2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one has a molecular weight of 314.18 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 62916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).