2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone

C16H17BrN2O2 — CID 94182209

IUPAC2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C16H17BrN2O2/c17-12-5-7-13(8-6-12)21-11-16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2/t15-/m0/s1
InChIKeyYSQXTPUUIGTBHY-HNNXBMFYSA-N
MW349.23 g/mol
LogP3.52
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone

2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 94182209) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID94182209
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C16H17BrN2O2/c17-12-5-7-13(8-6-12)21-11-16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2/t15-/m0/s1
InChIKeyYSQXTPUUIGTBHY-HNNXBMFYSA-N
XLogP3.52
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-oxo-2-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethoxy]benzamide
CID 71936127
5-bromo-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 107909521
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 167892257
2-(2,4-dimethoxyphenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 56812244
2-(2-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 61108059
(5-bromo-2-methylphenyl)-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 65309796
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone (CID 94182209) is 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCC[C@H]1c1ccc[nH]1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is YSQXTPUUIGTBHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-12-5-7-13(8-6-12)21-11-16(20)19-10-2-4-15(19)14-3-1-9-18-14/h1,3,5-9,15,18H,2,4,10-11H2/t15-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 349.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 94182209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).