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

C16H21NO4 — CID 114421374

IUPAC4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyRUFIQRDDCVYKSD-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.09
Rot. Bonds4

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

4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid (PubChem CID 114421374) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
PubChem CID114421374
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20)
InChIKeyRUFIQRDDCVYKSD-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

1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
2-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 106741951
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
4-methyl-1-[3-(4-methylphenyl)propanoyl]piperidine-2-carboxylic acid
CID 114421761
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
2-(3-methylphenoxy)-1-(3-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110728463
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid (CID 114421374) is 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid is Cc1cccc(OCC(=O)N2CCC(C)CC2C(=O)O)c1.
What is the InChIKey of 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid?
The InChIKey is RUFIQRDDCVYKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-4-3-5-13(8-11)21-10-15(18)17-7-6-12(2)9-14(17)16(19)20/h3-5,8,12,14H,6-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid?
4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-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 4-methyl-1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 114421374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).