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

C16H21NO4 — CID 106741951

IUPAC2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCC(C(=O)O)CC2C)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-14(8-11)21-10-15(18)17-7-6-13(16(19)20)9-12(17)2/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyHQTGPVXIOZKHOE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds4

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

2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid (PubChem CID 106741951) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
PubChem CID106741951
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCC(C(=O)O)CC2C)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-14(8-11)21-10-15(18)17-7-6-13(16(19)20)9-12(17)2/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyHQTGPVXIOZKHOE-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 114421374
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
1-[2-(2-chlorophenoxy)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106742122
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
2-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]piperidine-4-carboxylic acid
CID 106741827
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid (CID 106741951) is 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid is Cc1cccc(OCC(=O)N2CCC(C(=O)O)CC2C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
The InChIKey is HQTGPVXIOZKHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-3-5-14(8-11)21-10-15(18)17-7-6-13(16(19)20)9-12(17)2/h3-5,8,12-13H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid?
2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106741951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).