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

C15H22NO3+ — CID 7047536

IUPACethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(O)cc2)CC1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)13-7-9-16(10-8-13)11-12-3-5-14(17)6-4-12/h3-6,13,17H,2,7-11H2,1H3/p+1
InChIKeyTXJLQOPKXYTPLJ-UHFFFAOYSA-O
MW264.34 g/mol
LogP0.75
Rot. Bonds4

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

ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7047536) has the molecular formula C15H22NO3+ and a molecular weight of 264.34 g/mol. Its IUPAC name is ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7047536
Molecular FormulaC15H22NO3+
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Nameethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(O)cc2)CC1
InChIInChI=1S/C15H21NO3/c1-2-19-15(18)13-7-9-16(10-8-13)11-12-3-5-14(17)6-4-12/h3-6,13,17H,2,7-11H2,1H3/p+1
InChIKeyTXJLQOPKXYTPLJ-UHFFFAOYSA-O
XLogP0.75
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
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-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973
ethyl (3R)-1-[(4-phenylphenyl)methyl]piperidin-1-ium-3-carboxylate
CID 6940010
ethyl 1-[(5-nitrothiophen-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6939714
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 (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(2S)-2-phenylpropyl]piperidin-1-ium-4-carboxylate
CID 6962639
ethyl 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931624

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 7047536) is ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc(O)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is TXJLQOPKXYTPLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NO3/c1-2-19-15(18)13-7-9-16(10-8-13)11-12-3-5-14(17)6-4-12/h3-6,13,17H,2,7-11H2,1H3/p+1.
What are the key properties of ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 264.34 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7047536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).