4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid

C14H16FNO3 — CID 117096712

IUPAC4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC2CC3CCC(C2)N3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-12-5-8(14(17)18)1-4-13(12)19-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16H,2-3,6-7H2,(H,17,18)
InChIKeyKVNGVHVPGZWOCQ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.19
Rot. Bonds3

About 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid (PubChem CID 117096712) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid
PubChem CID117096712
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(OC2CC3CCC(C2)N3)c(F)c1
InChIInChI=1S/C14H16FNO3/c15-12-5-8(14(17)18)1-4-13(12)19-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16H,2-3,6-7H2,(H,17,18)
InChIKeyKVNGVHVPGZWOCQ-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid (CID 117096712) is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid is O=C(O)c1ccc(OC2CC3CCC(C2)N3)c(F)c1.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid?
The InChIKey is KVNGVHVPGZWOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-12-5-8(14(17)18)1-4-13(12)19-11-6-9-2-3-10(7-11)16-9/h1,4-5,9-11,16H,2-3,6-7H2,(H,17,18).
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid?
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid has a molecular weight of 265.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzoic acid is sourced from PubChem (CID 117096712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).