tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H22FNO2 — CID 70815074

IUPACtert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(F)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO2/c1-12(2,3)17-11(16)15-9-5-6-10(15)8-13(4,14)7-9/h9-10H,5-8H2,1-4H3
InChIKeyYLGZXZVEDNBUEX-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.28
Rot. Bonds

About tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70815074) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70815074
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC1(F)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO2/c1-12(2,3)17-11(16)15-9-5-6-10(15)8-13(4,14)7-9/h9-10H,5-8H2,1-4H3
InChIKeyYLGZXZVEDNBUEX-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70815074) is tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(F)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YLGZXZVEDNBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-12(2,3)17-11(16)15-9-5-6-10(15)8-13(4,14)7-9/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70815074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).