(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

C17H21NO3 — CID 104512561

IUPAC(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)C1CC(=O)N(Cc2ccccc2/C=C/C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-12(2)15-9-16(19)18(11-15)10-14-6-4-3-5-13(14)7-8-17(20)21/h3-8,12,15H,9-11H2,1-2H3,(H,20,21)/b8-7+
InChIKeyARMDLCTZBLLURW-BQYQJAHWSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds5

About (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 104512561) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID104512561
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)C1CC(=O)N(Cc2ccccc2/C=C/C(=O)O)C1
InChIInChI=1S/C17H21NO3/c1-12(2)15-9-16(19)18(11-15)10-14-6-4-3-5-13(14)7-8-17(20)21/h3-8,12,15H,9-11H2,1-2H3,(H,20,21)/b8-7+
InChIKeyARMDLCTZBLLURW-BQYQJAHWSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid 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

(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
3-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76980914
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
2-[(4S)-2-oxo-4-propan-2-ylpyrrolidin-1-yl]acetic acid
CID 97000523
5-methyl-4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 104511152
1-[[4-(hydroxymethyl)phenyl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512318
(E)-3-[2-[(3-ethyl-2-oxoimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 80583194
3-[2-(bromomethyl)phenyl]prop-2-enoic acid
CID 54011364
3-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 113421128
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
2,2-dimethyl-3-(2-oxo-4-propan-2-ylpyrrolidin-1-yl)propanoic acid
CID 104511188

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 104512561) is (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is CC(C)C1CC(=O)N(Cc2ccccc2/C=C/C(=O)O)C1.
What is the InChIKey of (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is ARMDLCTZBLLURW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)15-9-16(19)18(11-15)10-14-6-4-3-5-13(14)7-8-17(20)21/h3-8,12,15H,9-11H2,1-2H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 104512561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).