2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid

C17H20FNO4 — CID 166284704

IUPAC2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C17H20FNO4/c18-14-10-12(2-3-13(14)16(21)22)11-15(20)19-7-5-17(6-8-19)4-1-9-23-17/h2-3,10H,1,4-9,11H2,(H,21,22)
InChIKeyXDAWIMHOBJOHJT-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.24
Rot. Bonds3

About 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid

2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid (PubChem CID 166284704) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid
PubChem CID166284704
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1F
InChIInChI=1S/C17H20FNO4/c18-14-10-12(2-3-13(14)16(21)22)11-15(20)19-7-5-17(6-8-19)4-1-9-23-17/h2-3,10H,1,4-9,11H2,(H,21,22)
InChIKeyXDAWIMHOBJOHJT-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203850
2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
4-[2-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-2-oxoethyl]-2-fluorobenzoic acid
CID 167801021
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[2-(4-bromo-3-fluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528184
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 167955546
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 124959970
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 110156877
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
2-(3-fluorophenyl)-1-(4-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 91917976

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid (CID 166284704) is 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid is O=C(O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid?
The InChIKey is XDAWIMHOBJOHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c18-14-10-12(2-3-13(14)16(21)22)11-15(20)19-7-5-17(6-8-19)4-1-9-23-17/h2-3,10H,1,4-9,11H2,(H,21,22).
What are the key properties of 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid?
2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid has a molecular weight of 321.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 166284704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).