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

C22H33NO4 — CID 54794261

IUPAC1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCC(C(=O)O)C2)c(C(C)(C)C)c1
InChIInChI=1S/C22H33NO4/c1-21(2,3)16-9-10-18(17(12-16)22(4,5)6)27-14-19(24)23-11-7-8-15(13-23)20(25)26/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,25,26)
InChIKeyOVCGUZFLOXLABK-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.98
Rot. Bonds4

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

1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 54794261) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID54794261
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1ccc(OCC(=O)N2CCCC(C(=O)O)C2)c(C(C)(C)C)c1
InChIInChI=1S/C22H33NO4/c1-21(2,3)16-9-10-18(17(12-16)22(4,5)6)27-14-19(24)23-11-7-8-15(13-23)20(25)26/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,25,26)
InChIKeyOVCGUZFLOXLABK-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-ditert-butylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119560992
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81125518
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092125
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 54794261) is 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid is CC(C)(C)c1ccc(OCC(=O)N2CCCC(C(=O)O)C2)c(C(C)(C)C)c1.
What is the InChIKey of 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is OVCGUZFLOXLABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-21(2,3)16-9-10-18(17(12-16)22(4,5)6)27-14-19(24)23-11-7-8-15(13-23)20(25)26/h9-10,12,15H,7-8,11,13-14H2,1-6H3,(H,25,26).
What are the key properties of 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid?
1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 375.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-ditert-butylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54794261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).