2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid

C17H22FNO2 — CID 63534808

IUPAC2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H22FNO2/c18-13-4-5-15(14(12-13)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21)
InChIKeyQRVCSZVCPXCIGA-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.07
Rot. Bonds2

About 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid

2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid (PubChem CID 63534808) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
PubChem CID63534808
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C17H22FNO2/c18-13-4-5-15(14(12-13)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21)
InChIKeyQRVCSZVCPXCIGA-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
CID 63672722
2-(8-azaspiro[4.5]decan-8-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004280
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
2-(8-azaspiro[4.5]decan-8-yl)-4-bromobenzoic acid
CID 63535654
2-(azepan-1-yl)-4-fluorobenzoic acid
CID 79686942
3-(3-azaspiro[5.5]undecan-3-yl)pyridine-4-carboxylic acid
CID 114288647
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566

Frequently Asked Questions

What is the IUPAC name of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid (CID 63534808) is 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1N1CCC2(CCCCC2)CC1.
What is the InChIKey of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid?
The InChIKey is QRVCSZVCPXCIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c18-13-4-5-15(14(12-13)16(20)21)19-10-8-17(9-11-19)6-2-1-3-7-17/h4-5,12H,1-3,6-11H2,(H,20,21).
What are the key properties of 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid?
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid has a molecular weight of 291.37 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 63534808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).