9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate

C21H21NO2 — CID 70925774

IUPAC9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC1c2ccccc2-c2ccccc21)C1CN2CCC1CC2
InChIInChI=1S/C21H21NO2/c23-21(19-13-22-11-9-14(19)10-12-22)24-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,14,19-20H,9-13H2
InChIKeyQDVIPOOMOZSDFD-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.64
Rot. Bonds2

About 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate

9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 70925774) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID70925774
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(OC1c2ccccc2-c2ccccc21)C1CN2CCC1CC2
InChIInChI=1S/C21H21NO2/c23-21(19-13-22-11-9-14(19)10-12-22)24-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,14,19-20H,9-13H2
InChIKeyQDVIPOOMOZSDFD-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate (CID 70925774) is 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate is O=C(OC1c2ccccc2-c2ccccc21)C1CN2CCC1CC2.
What is the InChIKey of 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is QDVIPOOMOZSDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(19-13-22-11-9-14(19)10-12-22)24-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,14,19-20H,9-13H2.
What are the key properties of 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate?
9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 1-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 70925774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).