2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate

C20H30NO2+ — CID 3518900

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1
InChIInChI=1S/C20H30NO2/c1-21(14-8-3-9-15-21)16-17-23-19(22)20(12-6-7-13-20)18-10-4-2-5-11-18/h2,4-5,10-11H,3,6-9,12-17H2,1H3/q+1
InChIKeyAVDRQNVJGGEISW-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.67
Rot. Bonds5

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate (PubChem CID 3518900) has the molecular formula C20H30NO2+ and a molecular weight of 316.46 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate
PubChem CID3518900
Molecular FormulaC20H30NO2+
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate
SMILESC[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1
InChIInChI=1S/C20H30NO2/c1-21(14-8-3-9-15-21)16-17-23-19(22)20(12-6-7-13-20)18-10-4-2-5-11-18/h2,4-5,10-11H,3,6-9,12-17H2,1H3/q+1
InChIKeyAVDRQNVJGGEISW-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate (CID 3518900) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate is C[N+]1(CCOC(=O)C2(c3ccccc3)CCCC2)CCCCC1.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate?
The InChIKey is AVDRQNVJGGEISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30NO2/c1-21(14-8-3-9-15-21)16-17-23-19(22)20(12-6-7-13-20)18-10-4-2-5-11-18/h2,4-5,10-11H,3,6-9,12-17H2,1H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate has a molecular weight of 316.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 1-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 3518900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).