ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

C16H24NO4+ — CID 7439633

IUPACethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C16H23NO4/c1-3-21-16(19)13-6-8-17(9-7-13)11-12-4-5-15(20-2)14(18)10-12/h4-5,10,13,18H,3,6-9,11H2,1-2H3/p+1
InChIKeyAXDSXXZDMULJGE-UHFFFAOYSA-O
MW294.37 g/mol
LogP0.76
Rot. Bonds5

About ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7439633) has the molecular formula C16H24NO4+ and a molecular weight of 294.37 g/mol. Its IUPAC name is ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7439633
Molecular FormulaC16H24NO4+
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nameethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2ccc(OC)c(O)c2)CC1
InChIInChI=1S/C16H23NO4/c1-3-21-16(19)13-6-8-17(9-7-13)11-12-4-5-15(20-2)14(18)10-12/h4-5,10,13,18H,3,6-9,11H2,1-2H3/p+1
InChIKeyAXDSXXZDMULJGE-UHFFFAOYSA-O
XLogP0.76
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
1-[(4-ethoxy-3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7297417
ethyl 1-[(4-phenylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 6940146
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-ium-4-carboxylate
CID 7126445
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
diethyl 2-[(3-hydroxy-4-methoxyphenyl)methyl]propanedioate
CID 59114437
ethyl 1-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772893
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 7439633) is ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2ccc(OC)c(O)c2)CC1.
What is the InChIKey of ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is AXDSXXZDMULJGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO4/c1-3-21-16(19)13-6-8-17(9-7-13)11-12-4-5-15(20-2)14(18)10-12/h4-5,10,13,18H,3,6-9,11H2,1-2H3/p+1.
What are the key properties of ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7439633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).