3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate

C17H25NO2 — CID 42206463

IUPAC3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
SMILESCC(C)(C[NH+]1CCC(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C17H25NO2/c1-17(2,16(19)20)13-18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,20)
InChIKeyCJWXOCKRXQCOPK-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.30
Rot. Bonds5

About 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate

3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate (PubChem CID 42206463) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
PubChem CID42206463
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate
SMILESCC(C)(C[NH+]1CCC(Cc2ccccc2)CC1)C(=O)[O-]
InChIInChI=1S/C17H25NO2/c1-17(2,16(19)20)13-18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,20)
InChIKeyCJWXOCKRXQCOPK-UHFFFAOYSA-N
XLogP0.30
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-benzylpiperidin-1-ium-1-yl)acetamide
CID 40636152
2-[(4-benzylpiperidin-1-ium-1-yl)methoxy]benzoate
CID 42301740
cyclopropylmethylbenzene;ethane;methane
CID 142248267
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
1,5-bis[(4-benzylpiperidin-1-ium-1-yl)methyl]naphthalene-2,6-diol
CID 7897158
dilithium bis(2-(4-benzylpiperidin-1-yl)acetate)
CID 162364859
3-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185151
4-benzyl-1-[(3,4-dichlorophenyl)methyl]piperidin-1-ium
CID 7375018
2-(4-benzylpiperidin-1-ium-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 7430136
1-(4-benzylpiperidin-1-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959874
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-benzylpiperidin-1-yl)-2-cyclopropylpropan-1-one
CID 60866270

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate (CID 42206463) is 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate is CC(C)(C[NH+]1CCC(Cc2ccccc2)CC1)C(=O)[O-].
What is the InChIKey of 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate?
The InChIKey is CJWXOCKRXQCOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,16(19)20)13-18-10-8-15(9-11-18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate?
3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-ium-1-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 42206463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).