1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid

C16H21NO4 — CID 43092192

IUPAC1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-11-6-7-13(9-12(11)2)21-10-15(18)17-8-4-3-5-14(17)16(19)20/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyISMUTBYSHOQILQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid

1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid (PubChem CID 43092192) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
PubChem CID43092192
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCCCC2C(=O)O)cc1C
InChIInChI=1S/C16H21NO4/c1-11-6-7-13(9-12(11)2)21-10-15(18)17-8-4-3-5-14(17)16(19)20/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20)
InChIKeyISMUTBYSHOQILQ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492469
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
(2R)-1-[2-(4-ethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 79035220
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2R)-1-[2-(4-ethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922418
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid (CID 43092192) is 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid is Cc1ccc(OCC(=O)N2CCCCC2C(=O)O)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid?
The InChIKey is ISMUTBYSHOQILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-6-7-13(9-12(11)2)21-10-15(18)17-8-4-3-5-14(17)16(19)20/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid?
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43092192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).