1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one

C13H16BrNO3 — CID 168702309

IUPAC1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(O)CC2=O)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-9(6-11(12)14)4-5-15-8-10(16)7-13(15)17/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyKSPAOKSRNCAXRT-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.59
Rot. Bonds4

About 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one

1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one (PubChem CID 168702309) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
PubChem CID168702309
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
SMILESCOc1ccc(CCN2CC(O)CC2=O)cc1Br
InChIInChI=1S/C13H16BrNO3/c1-18-12-3-2-9(6-11(12)14)4-5-15-8-10(16)7-13(15)17/h2-3,6,10,16H,4-5,7-8H2,1H3
InChIKeyKSPAOKSRNCAXRT-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-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

4-hydroxy-1-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168702349
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-oxopiperidin-4-yl]propanedioic acid
CID 141018843
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(4-tert-butylphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168701836
1-[2-(4-ethoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one
CID 168702055
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104512466
4-(aminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 52988220
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
N-[(4-bromophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 112790138
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one (CID 168702309) is 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one is COc1ccc(CCN2CC(O)CC2=O)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is KSPAOKSRNCAXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-18-12-3-2-9(6-11(12)14)4-5-15-8-10(16)7-13(15)17/h2-3,6,10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one?
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 314.18 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 168702309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).