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

C16H23NO3 — CID 63136652

IUPAC3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(OCCN2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-13-4-6-14(7-5-13)20-11-10-17-9-3-8-16(2,12-17)15(18)19/h4-7H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyYPJGGAQYWFPVJX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.56
Rot. Bonds5

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

3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 63136652) 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-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID63136652
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCc1ccc(OCCN2CCCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-13-4-6-14(7-5-13)20-11-10-17-9-3-8-16(2,12-17)15(18)19/h4-7H,3,8-12H2,1-2H3,(H,18,19)
InChIKeyYPJGGAQYWFPVJX-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

3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
4-fluoro-4-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine
CID 59343379
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
3-methyl-1-(2-phenylsulfanylethyl)piperidine-3-carboxylic acid
CID 79228539
3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 115873813
3-methyl-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 63136416
3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 69171880
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
1-(3-ethoxypropyl)-3-methylpiperidine-3-carboxylic acid
CID 65180438
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid (CID 63136652) is 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid is Cc1ccc(OCCN2CCCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is YPJGGAQYWFPVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-4-6-14(7-5-13)20-11-10-17-9-3-8-16(2,12-17)15(18)19/h4-7H,3,8-12H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-(4-methylphenoxy)ethyl]piperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 63136652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).