3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid

C18H25NO2 — CID 117464022

IUPAC3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C23CCN(CC2)CC3)cc1
InChIInChI=1S/C18H25NO2/c1-17(2,13-16(20)21)14-3-5-15(6-4-14)18-7-10-19(11-8-18)12-9-18/h3-6H,7-13H2,1-2H3,(H,20,21)
InChIKeyBKEJMTAJOBNKJL-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.18
Rot. Bonds4

About 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid

3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid (PubChem CID 117464022) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
PubChem CID117464022
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C23CCN(CC2)CC3)cc1
InChIInChI=1S/C18H25NO2/c1-17(2,13-16(20)21)14-3-5-15(6-4-14)18-7-10-19(11-8-18)12-9-18/h3-6H,7-13H2,1-2H3,(H,20,21)
InChIKeyBKEJMTAJOBNKJL-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(1-hydroxycyclopropyl)methyl]phenyl]-3-methylbutanoic acid
CID 115112942
3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
CID 69414789
3-methyl-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
CID 117442596
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
3-methyl-3-[4-(2-oxo-3-propan-2-ylimidazolidin-1-yl)phenyl]butanoic acid
CID 117489746
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
5-(1-carboxy-2-methylpropan-2-yl)-2-methylbenzoic acid
CID 117344631
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
CID 97036311
3-[4-(2-cyclohepta-1,4,6-trien-1-yl-1,3-dioxolan-2-yl)phenyl]-3-methylbutanoic acid
CID 142877408

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid (CID 117464022) is 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(C23CCN(CC2)CC3)cc1.
What is the InChIKey of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid?
The InChIKey is BKEJMTAJOBNKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2,13-16(20)21)14-3-5-15(6-4-14)18-7-10-19(11-8-18)12-9-18/h3-6H,7-13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid?
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117464022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).