4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

C15H20BrNO3 — CID 66262104

IUPAC4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Br)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m0/s1
InChIKeyQOZAHOFIGXKXSV-ZDUSSCGKSA-N
MW342.23 g/mol
LogP2.59
Rot. Bonds6

About 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 66262104) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID66262104
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Br)cc1)N1CCC[C@H]1CO
InChIInChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m0/s1
InChIKeyQOZAHOFIGXKXSV-ZDUSSCGKSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

4-(4-fluorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66261072
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66262567
4-(4-bromophenoxy)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]butan-1-one
CID 41213888
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 66262104) is 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccc(Br)cc1)N1CCC[C@H]1CO.
What is the InChIKey of 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is QOZAHOFIGXKXSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrNO3/c16-12-5-7-14(8-6-12)20-10-2-4-15(19)17-9-1-3-13(17)11-18/h5-8,13,18H,1-4,9-11H2/t13-/m0/s1.
What are the key properties of 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 342.23 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 66262104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).