tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H22FNO3 — CID 154677049

IUPACtert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H](F)C(=O)C2
InChIInChI=1S/C14H22FNO3/c1-12(2,3)19-11(18)16-13(4)6-7-14(16,5)10(15)9(17)8-13/h10H,6-8H2,1-5H3/t10-,13?,14?/m1/s1
InChIKeyHVTRQJKNXVLLHQ-GWMXKSKGSA-N
MW271.33 g/mol
LogP2.85
Rot. Bonds

About tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154677049) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154677049
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H](F)C(=O)C2
InChIInChI=1S/C14H22FNO3/c1-12(2,3)19-11(18)16-13(4)6-7-14(16,5)10(15)9(17)8-13/h10H,6-8H2,1-5H3/t10-,13?,14?/m1/s1
InChIKeyHVTRQJKNXVLLHQ-GWMXKSKGSA-N
XLogP2.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154677049) is tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2(C)CCC1(C)[C@H](F)C(=O)C2.
What is the InChIKey of tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HVTRQJKNXVLLHQ-GWMXKSKGSA-N. The full InChI is InChI=1S/C14H22FNO3/c1-12(2,3)19-11(18)16-13(4)6-7-14(16,5)10(15)9(17)8-13/h10H,6-8H2,1-5H3/t10-,13?,14?/m1/s1.
What are the key properties of tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 271.33 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154677049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).