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

C14H22FNO3 — CID 154677157

IUPACtert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(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-/m0/s1
InChIKeyHVTRQJKNXVLLHQ-GDLCADMTSA-N
MW271.33 g/mol
LogP2.85
Rot. Bonds

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

tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154677157) has the molecular formula C14H22FNO3 and a molecular weight of 271.33 g/mol. Its IUPAC name is tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154677157
Molecular FormulaC14H22FNO3
Molecular Weight271.33 g/mol
Exact Mass271.16
IUPAC Nametert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(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-/m0/s1
InChIKeyHVTRQJKNXVLLHQ-GDLCADMTSA-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 (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
tert-butyl (1S,2R,3R,5R)-3-[(5-chloropyrazin-2-yl)amino]-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676971
tert-butyl (1S,6S)-6-fluoro-3,5-dioxo-2,4-diazabicyclo[4.2.0]octane-2-carboxylate
CID 178200768
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (1R,3R,4R)-3-amino-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369795
tert-butyl (1R,5S)-6-methoxy-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171769897
4-O-tert-butyl 6-O-methyl 7-oxo-4-azaspiro[2.5]octane-4,6-dicarboxylate
CID 126650534
tert-butyl 2-cyclopropyl-2,5,5-trimethylpiperazine-1-carboxylate
CID 90013519
tert-butyl 6-(methoxymethoxy)-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171770114
tert-butyl (1S,2R,3R,5R)-3-[benzyl(cyclopropyl)amino]-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 166581064
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
CID 124523417

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154677157) is tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@]2(C)CC[C@@]1(C)[C@@H](F)C(=O)C2.
What is the InChIKey of tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HVTRQJKNXVLLHQ-GDLCADMTSA-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-/m0/s1.
What are the key properties of tert-butyl (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,5R)-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 (1S,2R,5R)-2-fluoro-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154677157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).