3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

C14H17NO3 — CID 107112275

IUPAC3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-12(14(16)17)13(9)15-7-10-5-6-11(8-15)18-10/h2-4,10-11H,5-8H2,1H3,(H,16,17)
InChIKeyWMEQFKOHFFGAID-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.06
Rot. Bonds2

About 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (PubChem CID 107112275) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
PubChem CID107112275
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESCc1cccc(C(=O)O)c1N1CC2CCC(C1)O2
InChIInChI=1S/C14H17NO3/c1-9-3-2-4-12(14(16)17)13(9)15-7-10-5-6-11(8-15)18-10/h2-4,10-11H,5-8H2,1H3,(H,16,17)
InChIKeyWMEQFKOHFFGAID-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(3-morpholin-4-ylpyrrolidin-1-yl)benzoic acid
CID 107112174
3-methyl-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 107112447
3-methyl-2-(2-methylpiperidin-1-yl)benzoic acid
CID 107112011
4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
CID 117008757
3-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 107112140
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylbenzoic acid
CID 30071161
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 113319880
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboxylic acid
CID 114288777
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
3-[1-(2,6-dimethylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002592
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
3-bromo-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66372267

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The IUPAC name of 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (CID 107112275) is 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.
What is the SMILES notation for 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The canonical SMILES for 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is Cc1cccc(C(=O)O)c1N1CC2CCC(C1)O2.
What is the InChIKey of 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The InChIKey is WMEQFKOHFFGAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-3-2-4-12(14(16)17)13(9)15-7-10-5-6-11(8-15)18-10/h2-4,10-11H,5-8H2,1H3,(H,16,17).
What are the key properties of 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is sourced from PubChem (CID 107112275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).