(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one

C11H18FNO — CID 154676816

IUPAC(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(=O)[C@H]1F)N2
InChIInChI=1S/C11H18FNO/c1-10(2,3)11-5-4-7(13-11)6-8(14)9(11)12/h7,9,13H,4-6H2,1-3H3/t7-,9+,11+/m0/s1
InChIKeyRISMHRRONHJUGF-JVUFJMBOSA-N
MW199.27 g/mol
LogP1.83
Rot. Bonds

About (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one

(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 154676816) has the molecular formula C11H18FNO and a molecular weight of 199.27 g/mol. Its IUPAC name is (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
PubChem CID154676816
Molecular FormulaC11H18FNO
Molecular Weight199.27 g/mol
Exact Mass199.14
IUPAC Name(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
SMILESCC(C)(C)[C@@]12CC[C@@H](CC(=O)[C@H]1F)N2
InChIInChI=1S/C11H18FNO/c1-10(2,3)11-5-4-7(13-11)6-8(14)9(11)12/h7,9,13H,4-6H2,1-3H3/t7-,9+,11+/m0/s1
InChIKeyRISMHRRONHJUGF-JVUFJMBOSA-N
XLogP1.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one (CID 154676816) is (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one is CC(C)(C)[C@@]12CC[C@@H](CC(=O)[C@H]1F)N2.
What is the InChIKey of (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is RISMHRRONHJUGF-JVUFJMBOSA-N. The full InChI is InChI=1S/C11H18FNO/c1-10(2,3)11-5-4-7(13-11)6-8(14)9(11)12/h7,9,13H,4-6H2,1-3H3/t7-,9+,11+/m0/s1.
What are the key properties of (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one?
(1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 199.27 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-1-tert-butyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 154676816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).