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

C17H25NO3 — CID 104598488

IUPAC2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCCCN2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-14-7-5-8-15(13-14)21-12-6-11-18-10-4-3-9-17(18,2)16(19)20/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,19,20)
InChIKeyYOKKNPKHCQDXAU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.09
Rot. Bonds6

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

2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid (PubChem CID 104598488) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
PubChem CID104598488
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCCCN2CCCCC2(C)C(=O)O)c1
InChIInChI=1S/C17H25NO3/c1-14-7-5-8-15(13-14)21-12-6-11-18-10-4-3-9-17(18,2)16(19)20/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,19,20)
InChIKeyYOKKNPKHCQDXAU-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 63124737
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 104599147
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
2-[4-[3-(3-methylphenoxy)propyl]piperazin-1-yl]ethanol
CID 60669962
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[3-(3-methylphenoxy)propyl]piperidine-2-carbaldehyde
CID 62654960
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid (CID 104598488) is 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid is Cc1cccc(OCCCN2CCCCC2(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
The InChIKey is YOKKNPKHCQDXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14-7-5-8-15(13-14)21-12-6-11-18-10-4-3-9-17(18,2)16(19)20/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid?
2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104598488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).