(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate

C21H31FNO2+ — CID 24758012

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C21H31FNO2/c1-21(16-6-4-5-7-16,17-8-10-18(22)11-9-17)20(24)25-19-12-14-23(2,3)15-13-19/h8-11,16,19H,4-7,12-15H2,1-3H3/q+1
InChIKeyJKEBGQSXPCCHGO-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.06
Rot. Bonds4

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

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate (PubChem CID 24758012) has the molecular formula C21H31FNO2+ and a molecular weight of 348.48 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
PubChem CID24758012
Molecular FormulaC21H31FNO2+
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C21H31FNO2/c1-21(16-6-4-5-7-16,17-8-10-18(22)11-9-17)20(24)25-19-12-14-23(2,3)15-13-19/h8-11,16,19H,4-7,12-15H2,1-3H3/q+1
InChIKeyJKEBGQSXPCCHGO-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
CID 24759393
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
CID 91137322
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
CID 24759610
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
CID 24759504
2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 88530880
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67957539
methyl (2R)-2-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 129395594

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate (CID 24758012) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(F)cc1)C1CCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate?
The InChIKey is JKEBGQSXPCCHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FNO2/c1-21(16-6-4-5-7-16,17-8-10-18(22)11-9-17)20(24)25-19-12-14-23(2,3)15-13-19/h8-11,16,19H,4-7,12-15H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate has a molecular weight of 348.48 g/mol, XLogP of 4.06, 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-(4-fluorophenyl)propanoate is sourced from PubChem (CID 24758012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).