(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate

C20H31N2O2+ — CID 24988273

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H31N2O2/c1-20(21-13-7-8-14-21,17-9-5-4-6-10-17)19(23)24-18-11-15-22(2,3)16-12-18/h4-6,9-10,18H,7-8,11-16H2,1-3H3/q+1
InChIKeyNVSYZLKDFATHHJ-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.78
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate (PubChem CID 24988273) has the molecular formula C20H31N2O2+ and a molecular weight of 331.48 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
PubChem CID24988273
Molecular FormulaC20H31N2O2+
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCC1
InChIInChI=1S/C20H31N2O2/c1-20(21-13-7-8-14-21,17-9-5-4-6-10-17)19(23)24-18-11-15-22(2,3)16-12-18/h4-6,9-10,18H,7-8,11-16H2,1-3H3/q+1
InChIKeyNVSYZLKDFATHHJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.78
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-phenyl-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate (CID 24988273) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate?
The InChIKey is NVSYZLKDFATHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O2/c1-20(21-13-7-8-14-21,17-9-5-4-6-10-17)19(23)24-18-11-15-22(2,3)16-12-18/h4-6,9-10,18H,7-8,11-16H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-phenyl-2-pyrrolidin-1-ylpropanoate has a molecular weight of 331.48 g/mol, XLogP of 2.78, 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-phenyl-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 24988273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).