3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid

C24H29NO4 — CID 91437910

IUPAC3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)C(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-24(2,3)19-11-7-8-12-20(19)29-18-13-15-25(16-14-18)22(26)21(23(27)28)17-9-5-4-6-10-17/h4-12,18,21H,13-16H2,1-3H3,(H,27,28)
InChIKeyIJGQJTDZWOTCDH-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.22
Rot. Bonds5

About 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid

3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid (PubChem CID 91437910) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
PubChem CID91437910
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid
SMILESCC(C)(C)c1ccccc1OC1CCN(C(=O)C(C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C24H29NO4/c1-24(2,3)19-11-7-8-12-20(19)29-18-13-15-25(16-14-18)22(26)21(23(27)28)17-9-5-4-6-10-17/h4-12,18,21H,13-16H2,1-3H3,(H,27,28)
InChIKeyIJGQJTDZWOTCDH-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-tert-butylphenoxy)piperidine-1-carbonyl]cyclohexan-1-one
CID 159958714
4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
CID 59577192
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110725272
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
CID 59577070
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
4-(2-methylsulfanylphenoxy)piperidine-1-carboxylic acid
CID 68917396
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
CID 59577276

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid (CID 91437910) is 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid is CC(C)(C)c1ccccc1OC1CCN(C(=O)C(C(=O)O)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid?
The InChIKey is IJGQJTDZWOTCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,3)19-11-7-8-12-20(19)29-18-13-15-25(16-14-18)22(26)21(23(27)28)17-9-5-4-6-10-17/h4-12,18,21H,13-16H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid?
3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid has a molecular weight of 395.50 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 91437910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).