1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

C15H21NO3 — CID 7048381

IUPAC1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOc1ccccc1C[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C15H21NO3/c1-2-19-14-6-4-3-5-13(14)11-16-9-7-12(8-10-16)15(17)18/h3-6,12H,2,7-11H2,1H3,(H,17,18)
InChIKeyWBQCWZIBDYLJEQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.37
Rot. Bonds5

About 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate

1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (PubChem CID 7048381) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
PubChem CID7048381
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate
SMILESCCOc1ccccc1C[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C15H21NO3/c1-2-19-14-6-4-3-5-13(14)11-16-9-7-12(8-10-16)15(17)18/h3-6,12H,2,7-11H2,1H3,(H,17,18)
InChIKeyWBQCWZIBDYLJEQ-UHFFFAOYSA-N
XLogP-0.37
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 6964251
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 7471877
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4756058
2-[cyclopentyl-[(2-ethoxyphenyl)methyl]azaniumyl]acetate
CID 39376328
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
1-[(2-methoxyphenyl)methyl]-4-methylpiperidin-1-ium
CID 7321439
(2-ethoxyphenyl) 3-(2-ethoxyphenyl)propanoate
CID 176892707
1-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methyl]piperidin-1-ium-4-carboxylate
CID 7081646
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
N-benzyl-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7324125

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate (CID 7048381) is 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is CCOc1ccccc1C[NH+]1CCC(C(=O)[O-])CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is WBQCWZIBDYLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-14-6-4-3-5-13(14)11-16-9-7-12(8-10-16)15(17)18/h3-6,12H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate?
1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 263.34 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 7048381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).