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

C21H26NO2+ — CID 6940146

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 Nameethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID6940146
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Nameethyl 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
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

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Related Compounds

ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7273564
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7439633
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl 1-[(4-oxochromen-3-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7378003
ethyl 1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 135612943
ethyl 1-(pyren-1-ylmethyl)piperidin-1-ium-4-carboxylate
CID 7444296
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547

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).