(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate

C21H32NO2+ — CID 24758141

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1
InChIKeyDVRRHBYHAIRKEY-UHFFFAOYSA-N
MW330.49 g/mol
LogP3.92
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate (PubChem CID 24758141) has the molecular formula C21H32NO2+ and a molecular weight of 330.49 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate
PubChem CID24758141
Molecular FormulaC21H32NO2+
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1
InChIKeyDVRRHBYHAIRKEY-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate 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-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate (CID 24758141) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate?
The InChIKey is DVRRHBYHAIRKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO2/c1-21(18-11-7-8-12-18,17-9-5-4-6-10-17)20(23)24-19-13-15-22(2,3)16-14-19/h4-6,9-10,18-19H,7-8,11-16H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate has a molecular weight of 330.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-phenylpropanoate is sourced from PubChem (CID 24758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).