1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid

C12H23NO3 — CID 106663401

IUPAC1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CC(C)(C)CC1C
InChIInChI=1S/C12H23NO3/c1-9-7-11(2,3)8-12(9,10(14)15)13-5-6-16-4/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyWIKLTCPBTZBOQS-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.50
Rot. Bonds5

About 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid

1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid (PubChem CID 106663401) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid
PubChem CID106663401
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CC(C)(C)CC1C
InChIInChI=1S/C12H23NO3/c1-9-7-11(2,3)8-12(9,10(14)15)13-5-6-16-4/h9,13H,5-8H2,1-4H3,(H,14,15)
InChIKeyWIKLTCPBTZBOQS-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid (CID 106663401) is 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid is COCCNC1(C(=O)O)CC(C)(C)CC1C.
What is the InChIKey of 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is WIKLTCPBTZBOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9-7-11(2,3)8-12(9,10(14)15)13-5-6-16-4/h9,13H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid?
1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-2,4,4-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 106663401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).