(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate

C17H22BrNO3 — CID 142162768

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(C(Br)C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C17H22BrNO3/c1-12(2)13-5-7-14(8-6-13)16(18)17(21)22-11-15(20)19-9-3-4-10-19/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyRJAQJUKHOAUZQB-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.41
Rot. Bonds5

About (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate

(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate (PubChem CID 142162768) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate
PubChem CID142162768
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate
SMILESCC(C)c1ccc(C(Br)C(=O)OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C17H22BrNO3/c1-12(2)13-5-7-14(8-6-13)16(18)17(21)22-11-15(20)19-9-3-4-10-19/h5-8,12,16H,3-4,9-11H2,1-2H3
InChIKeyRJAQJUKHOAUZQB-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate 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

[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 95631856
(2-oxo-2-piperidin-1-ylethyl) 2-(3-aminophenyl)propanoate
CID 106592536
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
2-(4-butan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 103599891
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 119380301
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
1-(3-aminopiperidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119380300
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
1-piperidin-1-yl-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9208442

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate (CID 142162768) is (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate is CC(C)c1ccc(C(Br)C(=O)OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate?
The InChIKey is RJAQJUKHOAUZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-12(2)13-5-7-14(8-6-13)16(18)17(21)22-11-15(20)19-9-3-4-10-19/h5-8,12,16H,3-4,9-11H2,1-2H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate?
(2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate has a molecular weight of 368.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 2-bromo-2-(4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 142162768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).