4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one

C15H20BrNO3 — CID 103727223

IUPAC4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(19)8-9-17(11-15)14(18)3-2-10-20-13-6-4-12(16)5-7-13/h4-7,19H,2-3,8-11H2,1H3
InChIKeyUCYPSTLRUTUCSW-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.59
Rot. Bonds5

About 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one

4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 103727223) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
PubChem CID103727223
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H20BrNO3/c1-15(19)8-9-17(11-15)14(18)3-2-10-20-13-6-4-12(16)5-7-13/h4-7,19H,2-3,8-11H2,1H3
InChIKeyUCYPSTLRUTUCSW-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103745654
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103726935
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727075
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 103900409
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80707640
5-bromo-1-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]pyridin-2-one
CID 103727186
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (CID 103727223) is 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is CC1(O)CCN(C(=O)CCCOc2ccc(Br)cc2)C1.
What is the InChIKey of 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is UCYPSTLRUTUCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(19)8-9-17(11-15)14(18)3-2-10-20-13-6-4-12(16)5-7-13/h4-7,19H,2-3,8-11H2,1H3.
What are the key properties of 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 103727223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).