1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid

C17H25NO3 — CID 83063395

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CCOc1cc(C)cc(C)c1
InChIInChI=1S/C17H25NO3/c1-4-17(16(19)20)6-5-7-18(17)8-9-21-15-11-13(2)10-14(3)12-15/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyDWVLOEAAGJAOQB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.01
Rot. Bonds6

About 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83063395) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83063395
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1CCOc1cc(C)cc(C)c1
InChIInChI=1S/C17H25NO3/c1-4-17(16(19)20)6-5-7-18(17)8-9-21-15-11-13(2)10-14(3)12-15/h10-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyDWVLOEAAGJAOQB-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83063395) is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1CCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is DWVLOEAAGJAOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-17(16(19)20)6-5-7-18(17)8-9-21-15-11-13(2)10-14(3)12-15/h10-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83063395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).