2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

C17H25NO3 — CID 79587310

IUPAC2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCOc1c(C)cccc1C
InChIInChI=1S/C17H25NO3/c1-12-6-4-7-13(2)15(12)21-11-9-14-8-5-10-17(14,18-3)16(19)20/h4,6-7,14,18H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyGVOAOPRMZVRKLK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.92
Rot. Bonds6

About 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79587310) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79587310
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCOc1c(C)cccc1C
InChIInChI=1S/C17H25NO3/c1-12-6-4-7-13(2)15(12)21-11-9-14-8-5-10-17(14,18-3)16(19)20/h4,6-7,14,18H,5,8-11H2,1-3H3,(H,19,20)
InChIKeyGVOAOPRMZVRKLK-UHFFFAOYSA-N
XLogP2.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79587310) is 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCOc1c(C)cccc1C.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is GVOAOPRMZVRKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-6-4-7-13(2)15(12)21-11-9-14-8-5-10-17(14,18-3)16(19)20/h4,6-7,14,18H,5,8-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79587310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).