3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid

C18H24FNO4 — CID 59577276

IUPAC3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-6-8-20(9-7-13)16(21)11-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyMRCSHBWCTYABBQ-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.97
Rot. Bonds4

About 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid

3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid (PubChem CID 59577276) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
PubChem CID59577276
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-6-8-20(9-7-13)16(21)11-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyMRCSHBWCTYABBQ-UHFFFAOYSA-N
XLogP2.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.97
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

1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfonylethanone
CID 59577027
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(2-hydroxyphenyl)sulfinylethanone
CID 59577235
1-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-2-(N,2-diaminoanilino)oxyethanone
CID 143793284
1-[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-hydroxybutan-1-one
CID 126490645
tert-butyl N-[[3-[4-(2-tert-butylphenoxy)piperidin-1-yl]-3-oxopropanoyl]amino]carbamate
CID 126490697
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
4-(2-tert-butyl-4-fluorophenoxy)piperidine
CID 46941721
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
3-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclohexan-1-one
CID 159618377
[3-(2-tert-butyl-4-fluorophenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577303
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
CID 112836380

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid (CID 59577276) is 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid?
The InChIKey is MRCSHBWCTYABBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(2,3)14-10-12(19)4-5-15(14)24-13-6-8-20(9-7-13)16(21)11-17(22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid?
3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid has a molecular weight of 337.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-tert-butyl-4-fluorophenoxy)piperidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 59577276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).