benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H16FNO3 — CID 130054428

IUPACbenzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CCC(C1F)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H16FNO3/c16-14-12-7-6-11(8-13(14)18)17(12)15(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2
InChIKeyFQTGRDPJSLPJOY-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.47
Rot. Bonds2

About benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 130054428) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID130054428
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Namebenzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C1CC2CCC(C1F)N2C(=O)OCc1ccccc1
InChIInChI=1S/C15H16FNO3/c16-14-12-7-6-11(8-13(14)18)17(12)15(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2
InChIKeyFQTGRDPJSLPJOY-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 130054428) is benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C1CC2CCC(C1F)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FQTGRDPJSLPJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-14-12-7-6-11(8-13(14)18)17(12)15(19)20-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2.
What are the key properties of benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 277.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 130054428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).