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

C16H23NO3 — CID 107072281

IUPAC3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCCN2CCCC(C)C2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12-5-7-14(8-6-12)20-11-10-17-9-3-4-13(2)15(17)16(18)19/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyOKOYEHKLZWKUCL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.56
Rot. Bonds5

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

3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid (PubChem CID 107072281) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
PubChem CID107072281
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCCN2CCCC(C)C2C(=O)O)cc1
InChIInChI=1S/C16H23NO3/c1-12-5-7-14(8-6-12)20-11-10-17-9-3-4-13(2)15(17)16(18)19/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyOKOYEHKLZWKUCL-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072550
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
methyl 1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylate
CID 115279155
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
3-[1-[2-(4-methylphenoxy)ethyl]pyrrolidin-2-yl]propan-1-ol
CID 55076411
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]aniline
CID 55040511
1-(3-fluoropropyl)-3-methylpiperidine-2-carboxylic acid
CID 107072166
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid (CID 107072281) is 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid is Cc1ccc(OCCN2CCCC(C)C2C(=O)O)cc1.
What is the InChIKey of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid?
The InChIKey is OKOYEHKLZWKUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-7-14(8-6-12)20-11-10-17-9-3-4-13(2)15(17)16(18)19/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid?
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107072281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).