6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid

C19H27NO4 — CID 122114466

IUPAC6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C19H27NO4/c1-12(2)16-8-5-13(3)9-17(16)24-11-18(21)20-10-15(19(22)23)7-6-14(20)4/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,22,23)
InChIKeyUYAULJVXALGWTR-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.21
Rot. Bonds5

About 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 122114466) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID122114466
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C19H27NO4/c1-12(2)16-8-5-13(3)9-17(16)24-11-18(21)20-10-15(19(22)23)7-6-14(20)4/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,22,23)
InChIKeyUYAULJVXALGWTR-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
CID 122084023
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119577423
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 124612722
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 122114466) is 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid is Cc1ccc(C(C)C)c(OCC(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is UYAULJVXALGWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)16-8-5-13(3)9-17(16)24-11-18(21)20-10-15(19(22)23)7-6-14(20)4/h5,8-9,12,14-15H,6-7,10-11H2,1-4H3,(H,22,23).
What are the key properties of 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).