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

C21H31F2N2O2+ — CID 24988643

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H31F2N2O2/c1-20(17-7-5-4-6-8-17,24-13-11-21(22,23)12-14-24)19(26)27-18-9-15-25(2,3)16-10-18/h4-8,18H,9-16H2,1-3H3/q+1
InChIKeyVISHRZZLGOYWIV-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.41
Rot. Bonds4

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

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate (PubChem CID 24988643) has the molecular formula C21H31F2N2O2+ and a molecular weight of 381.49 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
PubChem CID24988643
Molecular FormulaC21H31F2N2O2+
Molecular Weight381.49 g/mol
Exact Mass381.23
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H31F2N2O2/c1-20(17-7-5-4-6-8-17,24-13-11-21(22,23)12-14-24)19(26)27-18-9-15-25(2,3)16-10-18/h4-8,18H,9-16H2,1-3H3/q+1
InChIKeyVISHRZZLGOYWIV-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate (CID 24988643) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate?
The InChIKey is VISHRZZLGOYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N2O2/c1-20(17-7-5-4-6-8-17,24-13-11-21(22,23)12-14-24)19(26)27-18-9-15-25(2,3)16-10-18/h4-8,18H,9-16H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate has a molecular weight of 381.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 24988643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).