1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid

C17H25NO2 — CID 83080641

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO2/c1-5-17(16(19)20)9-6-10-18(17)14(4)15-8-7-12(2)11-13(15)3/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyKZBMOPYSOUMURT-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.69
Rot. Bonds4

About 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83080641) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83080641
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO2/c1-5-17(16(19)20)9-6-10-18(17)14(4)15-8-7-12(2)11-13(15)3/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,19,20)
InChIKeyKZBMOPYSOUMURT-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83080641) is 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(C)c1ccc(C)cc1C.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is KZBMOPYSOUMURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-17(16(19)20)9-6-10-18(17)14(4)15-8-7-12(2)11-13(15)3/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,19,20).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).