(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane

C12H22FN — CID 121337291

IUPAC(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CC(F)C1C[C@@H](C(C)(C)C)C2
InChIInChI=1S/C12H22FN/c1-12(2,3)8-5-9-7-10(13)11(6-8)14(9)4/h8-11H,5-7H2,1-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyADJHPSMGXJNINN-FBAUCUACSA-N
MW199.31 g/mol
LogP2.85
Rot. Bonds

About (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane

(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 121337291) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID121337291
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1C2CC(F)C1C[C@@H](C(C)(C)C)C2
InChIInChI=1S/C12H22FN/c1-12(2,3)8-5-9-7-10(13)11(6-8)14(9)4/h8-11H,5-7H2,1-4H3/t8-,9?,10?,11?/m0/s1
InChIKeyADJHPSMGXJNINN-FBAUCUACSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane (CID 121337291) is (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane is CN1C2CC(F)C1C[C@@H](C(C)(C)C)C2.
What is the InChIKey of (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is ADJHPSMGXJNINN-FBAUCUACSA-N. The full InChI is InChI=1S/C12H22FN/c1-12(2,3)8-5-9-7-10(13)11(6-8)14(9)4/h8-11H,5-7H2,1-4H3/t8-,9?,10?,11?/m0/s1.
What are the key properties of (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane?
(3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 199.31 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-6-fluoro-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 121337291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).