tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H22FNO2 — CID 67505881

IUPACtert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CF)C2
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8H2,1-3H3
InChIKeyKVZPAZXUTAXALU-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.13
Rot. Bonds1

About tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67505881) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67505881
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CF)C2
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8H2,1-3H3
InChIKeyKVZPAZXUTAXALU-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67505881) is tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(CF)C2.
What is the InChIKey of tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KVZPAZXUTAXALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-10-4-5-11(15)7-9(6-10)8-14/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67505881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).