2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

C16H19NO3 — CID 82160203

IUPAC2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)CC(C(=O)O)C1c1ccc(C)cc1C
InChIInChI=1S/C16H19NO3/c1-4-7-17-14(18)9-13(16(19)20)15(17)12-6-5-10(2)8-11(12)3/h4-6,8,13,15H,1,7,9H2,2-3H3,(H,19,20)
InChIKeySDVJCERKKTVOSH-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.46
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid

2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 82160203) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID82160203
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCN1C(=O)CC(C(=O)O)C1c1ccc(C)cc1C
InChIInChI=1S/C16H19NO3/c1-4-7-17-14(18)9-13(16(19)20)15(17)12-6-5-10(2)8-11(12)3/h4-6,8,13,15H,1,7,9H2,2-3H3,(H,19,20)
InChIKeySDVJCERKKTVOSH-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
3-(4-ethylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766036
3-({[1-(4-Methylphenyl)propyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6465606
6-{N-[(2,5-dimethylphenyl)ethyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 4347117
1-Cyclohexyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 3745249
3-(4-isopropylphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3799865
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277
1-(4-Isopropylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3918504
(2R,4S)-4-(3-carboxypropanoylamino)-2-methyl-4-(4-phenylphenyl)butanoic acid
CID 137529945
1-Ethyl-2-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 17389686

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid (CID 82160203) is 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is C=CCN1C(=O)CC(C(=O)O)C1c1ccc(C)cc1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is SDVJCERKKTVOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-7-17-14(18)9-13(16(19)20)15(17)12-6-5-10(2)8-11(12)3/h4-6,8,13,15H,1,7,9H2,2-3H3,(H,19,20).
What are the key properties of 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid?
2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82160203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).