5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C13H20FNO4 — CID 74928706

IUPAC5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC(C(F)C2)C1C(=O)O
InChIInChI=1S/C13H20FNO4/c1-13(2,3)19-12(18)15-7-4-5-8(9(14)6-7)10(15)11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)
InChIKeyGCKMOPJWHFGWIO-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.20
Rot. Bonds1

About 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid

5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 74928706) has the molecular formula C13H20FNO4 and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID74928706
Molecular FormulaC13H20FNO4
Molecular Weight273.30 g/mol
Exact Mass273.14
IUPAC Name5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC(C(F)C2)C1C(=O)O
InChIInChI=1S/C13H20FNO4/c1-13(2,3)19-12(18)15-7-4-5-8(9(14)6-7)10(15)11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17)
InChIKeyGCKMOPJWHFGWIO-UHFFFAOYSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 74928706) is 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC(C(F)C2)C1C(=O)O.
What is the InChIKey of 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is GCKMOPJWHFGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO4/c1-13(2,3)19-12(18)15-7-4-5-8(9(14)6-7)10(15)11(16)17/h7-10H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 273.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 74928706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).