1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

C16H21NO4 — CID 43092125

IUPAC1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)15(11)21-10-14(18)17-8-4-7-13(9-17)16(19)20/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20)
InChIKeyVKZOITYBMUEUOX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 43092125) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID43092125
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1cccc(C)c1OCC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-11-5-3-6-12(2)15(11)21-10-14(18)17-8-4-7-13(9-17)16(19)20/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20)
InChIKeyVKZOITYBMUEUOX-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 43092125) is 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is Cc1cccc(C)c1OCC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is VKZOITYBMUEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-3-6-12(2)15(11)21-10-14(18)17-8-4-7-13(9-17)16(19)20/h3,5-6,13H,4,7-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43092125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).