Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate

Name: Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₆NO₂+ — CID 6940146

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate

SMILESCCOC(=O)C1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1

InChIInChI=1S/C21H25NO2/c1-2-24-21(23)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3/p+1

InChIKeyUFFVOQWYVIDLKP-UHFFFAOYSA-O

MW324.44 g/mol

LogP2.71

Rot. Bonds5

About Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate

Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 6940146) has the molecular formula C₂₁H₂₆NO₂+ and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name	Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID	6940146
Molecular Formula	C₂₁H₂₆NO₂+
Molecular Weight	324.44 g/mol
Exact Mass	324.20
IUPAC Name	ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILES	CCOC(=O)C1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1
InChI	InChI=1S/C21H25NO2/c1-2-24-21(23)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3/p+1
InChIKey	UFFVOQWYVIDLKP-UHFFFAOYSA-O
XLogP	2.71
TPSA	30.74 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	5
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.44
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 6940146) is ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1.

What is the InChIKey of Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate?

The InChIKey is UFFVOQWYVIDLKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO2/c1-2-24-21(23)20-12-14-22(15-13-20)16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-11,20H,2,12-16H2,1H3/p+1.

What are the key properties of Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate?

Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 324.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 6940146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 6940146 — identifiers, structure, computed properties (public domain)

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