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

C14H18BrNO3 — CID 66262567

IUPAC2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-10(19-13-6-4-11(15)5-7-13)14(18)16-8-2-3-12(16)9-17/h4-7,10,12,17H,2-3,8-9H2,1H3/t10?,12-/m0/s1
InChIKeyFTSUDIOSPJUBOI-KFJBMODSSA-N
MW328.21 g/mol
LogP2.20
Rot. Bonds4

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

2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 66262567) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID66262567
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-10(19-13-6-4-11(15)5-7-13)14(18)16-8-2-3-12(16)9-17/h4-7,10,12,17H,2-3,8-9H2,1H3/t10?,12-/m0/s1
InChIKeyFTSUDIOSPJUBOI-KFJBMODSSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
2-(3-chlorophenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 79030575
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119634509
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
2-(4-tert-butylphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649470
2-(4-bromophenoxy)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42936291
4-[1-[2-(2-hydroxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 110887081

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 66262567) is 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is FTSUDIOSPJUBOI-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(19-13-6-4-11(15)5-7-13)14(18)16-8-2-3-12(16)9-17/h4-7,10,12,17H,2-3,8-9H2,1H3/t10?,12-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 328.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 66262567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).