1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid

C14H17NO3 — CID 117021749

IUPAC1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(N2C(=O)CC(C(=O)O)C2C)c1
InChIInChI=1S/C14H17NO3/c1-8-4-5-9(2)12(6-8)15-10(3)11(14(17)18)7-13(15)16/h4-6,10-11H,7H2,1-3H3,(H,17,18)
InChIKeyRDKJEYGNXLJCLY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.13
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid

1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 117021749) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID117021749
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(N2C(=O)CC(C(=O)O)C2C)c1
InChIInChI=1S/C14H17NO3/c1-8-4-5-9(2)12(6-8)15-10(3)11(14(17)18)7-13(15)16/h4-6,10-11H,7H2,1-3H3,(H,17,18)
InChIKeyRDKJEYGNXLJCLY-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
2-[4-(2,5-dimethylphenyl)-3-methyl-2,6-dioxopiperazin-1-yl]acetic acid
CID 82346545
4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
2-[1-(2,5-dimethylphenyl)piperidin-4-ylidene]acetic acid
CID 82294751
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010264
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 45154684
(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 770036
1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 54792505
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 117021749) is 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid is Cc1ccc(C)c(N2C(=O)CC(C(=O)O)C2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is RDKJEYGNXLJCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-4-5-9(2)12(6-8)15-10(3)11(14(17)18)7-13(15)16/h4-6,10-11H,7H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid?
1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).