2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid

C18H25NO4 — CID 59577070

IUPAC2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccccc1OCC1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)14-6-4-5-7-15(14)23-12-13-8-10-19(11-9-13)16(20)17(21)22/h4-7,13H,8-12H2,1-3H3,(H,21,22)
InChIKeyXGEFWGKYUCDRDW-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.69
Rot. Bonds3

About 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid

2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid (PubChem CID 59577070) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
PubChem CID59577070
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
SMILESCC(C)(C)c1ccccc1OCC1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-18(2,3)14-6-4-5-7-15(14)23-12-13-8-10-19(11-9-13)16(20)17(21)22/h4-7,13H,8-12H2,1-3H3,(H,21,22)
InChIKeyXGEFWGKYUCDRDW-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetamide
CID 70878278
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-N-methoxy-2-oxoacetamide
CID 59577125
3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
CID 143793227
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
oxiran-2-yl-[4-[[2-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 154880254
4-[(2-acetylphenoxy)methyl]piperidine-1-carboxylic acid
CID 68604731
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
3-[(2-tert-butylphenoxy)methyl]azetidine
CID 59577199
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid (CID 59577070) is 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid is CC(C)(C)c1ccccc1OCC1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is XGEFWGKYUCDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)14-6-4-5-7-15(14)23-12-13-8-10-19(11-9-13)16(20)17(21)22/h4-7,13H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid?
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 319.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 59577070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).