3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one

C13H16BrNO2 — CID 60751054

IUPAC3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCOc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-3-5-12(6-4-11)17-10-7-13(16)15-8-1-2-9-15/h3-6H,1-2,7-10H2
InChIKeyOLSJDQQEHKZGIW-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.84
Rot. Bonds4

About 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one

3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 60751054) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID60751054
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCOc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-3-5-12(6-4-11)17-10-7-13(16)15-8-1-2-9-15/h3-6H,1-2,7-10H2
InChIKeyOLSJDQQEHKZGIW-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one (CID 60751054) is 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one is O=C(CCOc1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OLSJDQQEHKZGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-3-5-12(6-4-11)17-10-7-13(16)15-8-1-2-9-15/h3-6H,1-2,7-10H2.
What are the key properties of 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one?
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 298.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 60751054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).