3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid

C17H23NO3 — CID 117095179

IUPAC3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
SMILESCN1C2CCC1CC(Oc1ccc(CCC(=O)O)cc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-5-6-14(18)11-16(10-13)21-15-7-2-12(3-8-15)4-9-17(19)20/h2-3,7-8,13-14,16H,4-6,9-11H2,1H3,(H,19,20)
InChIKeyLMKKKEQIKLUBEW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.71
Rot. Bonds5

About 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid

3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid (PubChem CID 117095179) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
PubChem CID117095179
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid
SMILESCN1C2CCC1CC(Oc1ccc(CCC(=O)O)cc1)C2
InChIInChI=1S/C17H23NO3/c1-18-13-5-6-14(18)11-16(10-13)21-15-7-2-12(3-8-15)4-9-17(19)20/h2-3,7-8,13-14,16H,4-6,9-11H2,1H3,(H,19,20)
InChIKeyLMKKKEQIKLUBEW-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
(1R,5S)-8-methyl-3-phenoxy-8-azabicyclo[3.2.1]octane
CID 21116177
5-[4-(3-methylcyclobutyl)oxyphenyl]pentanoic acid
CID 70920975
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
4-[4-(thian-4-yloxy)phenyl]butanoic acid
CID 117450375
3-phenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186336
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
3-(4-hydroperoxyphenyl)propanoic acid
CID 87907656
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-methyl-8-azabicyclo[3.2.1]octane
CID 66933157

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid (CID 117095179) is 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid is CN1C2CCC1CC(Oc1ccc(CCC(=O)O)cc1)C2.
What is the InChIKey of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid?
The InChIKey is LMKKKEQIKLUBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-13-5-6-14(18)11-16(10-13)21-15-7-2-12(3-8-15)4-9-17(19)20/h2-3,7-8,13-14,16H,4-6,9-11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid?
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]propanoic acid is sourced from PubChem (CID 117095179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).