2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

C13H14FNO3 — CID 113319880

IUPAC2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CCC(C2)O3)cc1F
InChIInChI=1S/C13H14FNO3/c14-12-5-8(1-4-11(12)13(16)17)15-6-9-2-3-10(7-15)18-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,17)
InChIKeyGKXMFVDNNVNRKE-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.89
Rot. Bonds2

About 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (PubChem CID 113319880) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
PubChem CID113319880
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CCC(C2)O3)cc1F
InChIInChI=1S/C13H14FNO3/c14-12-5-8(1-4-11(12)13(16)17)15-6-9-2-3-10(7-15)18-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,17)
InChIKeyGKXMFVDNNVNRKE-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-2-carboxylic acid
CID 66371853
4-(2,3-dimethylpiperidin-1-yl)-2-fluorobenzoic acid
CID 115485324
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-4-carboxylic acid
CID 114288777
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 106531568
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
CID 115560400
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-fluorobenzoic acid
CID 115485499

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (CID 113319880) is 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1F.
What is the InChIKey of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The InChIKey is GKXMFVDNNVNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-12-5-8(1-4-11(12)13(16)17)15-6-9-2-3-10(7-15)18-9/h1,4-5,9-10H,2-3,6-7H2,(H,16,17).
What are the key properties of 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is sourced from PubChem (CID 113319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).