ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate

C21H26NO2+ — CID 6940010

IUPACethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H25NO2/c1-2-24-21(23)20-9-6-14-22(16-20)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/p+1/t20-/m1/s1
InChIKeyWRFXSTWJCZREFK-HXUWFJFHSA-O
MW324.44 g/mol
LogP2.71
Rot. Bonds5

About ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate

ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate (PubChem CID 6940010) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
PubChem CID6940010
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Nameethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C21H25NO2/c1-2-24-21(23)20-9-6-14-22(16-20)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/p+1/t20-/m1/s1
InChIKeyWRFXSTWJCZREFK-HXUWFJFHSA-O
XLogP2.71
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl (3S)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939655
ethyl (3R)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6939614
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
ethyl (3S)-1-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]piperidin-1-ium-3-carboxylate
CID 8532358
ethyl (3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-1-ium-3-carboxylate
CID 7446373
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-1-ium-3-carboxylate
CID 7150366
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
ethyl (3S)-1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561530
ethyl (3S)-1-[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8561989
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate (CID 6940010) is ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate is CCOC(=O)[C@@H]1CCC[NH+](Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate?
The InChIKey is WRFXSTWJCZREFK-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25NO2/c1-2-24-21(23)20-9-6-14-22(16-20)15-17-10-12-19(13-11-17)18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/p+1/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate?
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-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 (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate is sourced from PubChem (CID 6940010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).