ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

C16H21FN2O2 — CID 60992355

IUPACethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CN2CCC1CC2
InChIInChI=1S/C16H21FN2O2/c1-2-21-15(20)16(11-19-9-7-12(16)8-10-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3
InChIKeyPJJOPRQKPVGKQL-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.27
Rot. Bonds4

About ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate

ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 60992355) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID60992355
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nameethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(F)cc2)CN2CCC1CC2
InChIInChI=1S/C16H21FN2O2/c1-2-21-15(20)16(11-19-9-7-12(16)8-10-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3
InChIKeyPJJOPRQKPVGKQL-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60994503
methyl 3-(4-methoxyanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992560
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365437
ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
CID 82719419
methyl 3-(2-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 61001500
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
CID 65075163
ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414
ethyl 3-ethyl-4-(4-methylanilino)piperidine-4-carboxylate
CID 114509075
ethyl 3-piperazin-1-yl-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 54894795
ethyl 3-ethyl-4-(3-fluoroanilino)piperidine-4-carboxylate
CID 114509111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate (CID 60992355) is ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)C1(Nc2ccc(F)cc2)CN2CCC1CC2.
What is the InChIKey of ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is PJJOPRQKPVGKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-21-15(20)16(11-19-9-7-12(16)8-10-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3.
What are the key properties of ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 60992355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).