3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid

C12H12FNO2 — CID 79694414

IUPAC3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2CC3(CC3)C2)c1
InChIInChI=1S/C12H12FNO2/c13-9-2-1-8(11(15)16)5-10(9)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyOKAWWNYNRXGGKE-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.12
Rot. Bonds2

About 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid

3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid (PubChem CID 79694414) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
PubChem CID79694414
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(N2CC3(CC3)C2)c1
InChIInChI=1S/C12H12FNO2/c13-9-2-1-8(11(15)16)5-10(9)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyOKAWWNYNRXGGKE-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,5-dihydropyrrol-1-yl)-4-fluorobenzoic acid
CID 64680605
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571
4-fluoro-3-(4-phenylpiperazin-1-yl)benzoic acid
CID 82537634
3-(2-azaspiro[3.6]decan-2-yl)-4-methylbenzoic acid
CID 79686719
3-(2,5-dioxopyrrolidin-1-yl)-4-fluorobenzoic acid
CID 60828364
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)-4-fluorobenzoic acid
CID 107409437
3-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-4-fluorobenzoic acid
CID 62930025
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
3-(3,5-dioxomorpholin-4-yl)-4-fluorobenzoic acid
CID 61326992
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879214
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266

Frequently Asked Questions

What is the IUPAC name of 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid (CID 79694414) is 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(N2CC3(CC3)C2)c1.
What is the InChIKey of 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid?
The InChIKey is OKAWWNYNRXGGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-9-2-1-8(11(15)16)5-10(9)14-6-12(7-14)3-4-12/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid?
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid has a molecular weight of 221.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 79694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).