4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid

C16H23NO2 — CID 114431017

IUPAC4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(C)c2)C(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-13-7-8-17(15(10-13)16(18)19)11-14-6-4-5-12(2)9-14/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyFDMXTNRYIXIRGI-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.07
Rot. Bonds4

About 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid

4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 114431017) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID114431017
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCC1CCN(Cc2cccc(C)c2)C(C(=O)O)C1
InChIInChI=1S/C16H23NO2/c1-3-13-7-8-17(15(10-13)16(18)19)11-14-6-4-5-12(2)9-14/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyFDMXTNRYIXIRGI-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-[(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114431427
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114427184
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
1-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431245
1-[(4-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114851059
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114431052
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
1-[(3,5-dimethylphenyl)methyl]-4-methylpiperidine-2-carboxylic acid
CID 114426307
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
3-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 143494865

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 114431017) is 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid is CCC1CCN(Cc2cccc(C)c2)C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is FDMXTNRYIXIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-13-7-8-17(15(10-13)16(18)19)11-14-6-4-5-12(2)9-14/h4-6,9,13,15H,3,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).