4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid

C16H20FNO2 — CID 79694567

IUPAC4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCCCCC3)C2)c(F)c1
InChIInChI=1S/C16H20FNO2/c17-13-9-12(15(19)20)5-6-14(13)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20)
InChIKeyBBVVPUYHGLQKGU-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.68
Rot. Bonds2

About 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid

4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid (PubChem CID 79694567) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid
PubChem CID79694567
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCCCCC3)C2)c(F)c1
InChIInChI=1S/C16H20FNO2/c17-13-9-12(15(19)20)5-6-14(13)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20)
InChIKeyBBVVPUYHGLQKGU-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid (CID 79694567) is 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid is O=C(O)c1ccc(N2CC3(CCCCCC3)C2)c(F)c1.
What is the InChIKey of 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid?
The InChIKey is BBVVPUYHGLQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c17-13-9-12(15(19)20)5-6-14(13)18-10-16(11-18)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,19,20).
What are the key properties of 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid?
4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.6]decan-2-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 79694567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).