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

C13H22FNO3 — CID 146240467

IUPACtert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(F)(CO)C2
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(17)15-9-4-5-10(15)7-13(14,6-9)8-16/h9-10,16H,4-8H2,1-3H3
InChIKeyCWFVWUXSPZOMIH-UHFFFAOYSA-N
MW259.32 g/mol
LogP2.25
Rot. Bonds1

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

tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146240467) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID146240467
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(F)(CO)C2
InChIInChI=1S/C13H22FNO3/c1-12(2,3)18-11(17)15-9-4-5-10(15)7-13(14,6-9)8-16/h9-10,16H,4-8H2,1-3H3
InChIKeyCWFVWUXSPZOMIH-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-fluoro-3-(hydroxymethyl)-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

Related Compounds

endo-8-Boc-3-hydroxy-8-azabicyclo[3.2.1]octane
CID 58414652
tert-Butyl 3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 21187725
tert-Butyl 3-endo-3-hydroxy-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 11160507
Exo-8-boc-8-azabicyclo[3.2.1]octane-3-methanol
CID 50999116
rac-tert-butyl (1S,3R,5R)-8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxirane]-8-carboxylate
CID 50986388
tert-Butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53487657
Tert-butyl 4-fluoro-4-(5-hydroxypentyl)piperidine-1-carboxylate
CID 21835155
Tert-butyl 3-hydroxy-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57927168
8-Boc-2-fluoro-8-aza-bicyclo[3.2.1]octan-3-OL
CID 73977893
Tert-butyl endo-2-fluoro-endo-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290212
Rac-tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-Butyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
CID 117928182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146240467) is tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(F)(CO)C2.
What is the InChIKey of tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CWFVWUXSPZOMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-12(2,3)18-11(17)15-9-4-5-10(15)7-13(14,6-9)8-16/h9-10,16H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146240467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).