ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate

C15H18FNO3 — CID 126482466

IUPACethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate
SMILESCCOC(=O)c1ccc(F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C15H18FNO3/c1-2-19-15(18)13-6-3-10(16)7-14(13)17-8-11-4-5-12(9-17)20-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3
InChIKeyIGBLGYQIFQASEJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.37
Rot. Bonds3

About ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate

ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate (PubChem CID 126482466) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate
PubChem CID126482466
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate
SMILESCCOC(=O)c1ccc(F)cc1N1CC2CCC(C1)O2
InChIInChI=1S/C15H18FNO3/c1-2-19-15(18)13-6-3-10(16)7-14(13)17-8-11-4-5-12(9-17)20-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3
InChIKeyIGBLGYQIFQASEJ-UHFFFAOYSA-N
XLogP2.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
[5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methanol
CID 66393104
ethyl 2-(4-fluorophenyl)-2,3-dihydro-1H-imidazo[2,1-e]pyrazole-7-carboxylate
CID 164510737
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazole-4-carboxylate
CID 80569525
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
ethyl 2-morpholin-4-yl-4-(trifluoromethyl)benzoate
CID 126483070
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713737

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate?
The IUPAC name of ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate (CID 126482466) is ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate.
What is the SMILES notation for ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate?
The canonical SMILES for ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate is CCOC(=O)c1ccc(F)cc1N1CC2CCC(C1)O2.
What is the InChIKey of ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate?
The InChIKey is IGBLGYQIFQASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-2-19-15(18)13-6-3-10(16)7-14(13)17-8-11-4-5-12(9-17)20-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3.
What are the key properties of ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate?
ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate has a molecular weight of 279.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoate is sourced from PubChem (CID 126482466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).