2-(4-phenylpiperidin-1-ium-1-yl)acetate

C13H17NO2 — CID 6965287

IUPAC2-(4-phenylpiperidin-1-ium-1-yl)acetate
SMILESO=C([O-])C[NH+]1CCC(c2ccccc2)CC1
InChIInChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyOAMRZYKCPQKDBJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP-0.80
Rot. Bonds3

About 2-(4-phenylpiperidin-1-ium-1-yl)acetate

2-(4-phenylpiperidin-1-ium-1-yl)acetate (PubChem CID 6965287) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(4-phenylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-phenylpiperidin-1-ium-1-yl)acetate
PubChem CID6965287
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(4-phenylpiperidin-1-ium-1-yl)acetate
SMILESO=C([O-])C[NH+]1CCC(c2ccccc2)CC1
InChIInChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyOAMRZYKCPQKDBJ-UHFFFAOYSA-N
XLogP-0.80
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-phenylpiperidin-1-ium-1-yl)acetate (CID 6965287) is 2-(4-phenylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-phenylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-phenylpiperidin-1-ium-1-yl)acetate is O=C([O-])C[NH+]1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylpiperidin-1-ium-1-yl)acetate?
The InChIKey is OAMRZYKCPQKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 2-(4-phenylpiperidin-1-ium-1-yl)acetate?
2-(4-phenylpiperidin-1-ium-1-yl)acetate has a molecular weight of 219.28 g/mol, XLogP of -0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 6965287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).