tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14FNO3 — CID 130003911

IUPACtert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C=CC1C2F
InChIInChI=1S/C11H14FNO3/c1-11(2,3)16-10(15)13-7-5-4-6(8(7)12)9(13)14/h4-8H,1-3H3
InChIKeyNPGXIVFRXAIPMW-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.66
Rot. Bonds

About tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 130003911) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID130003911
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Nametert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C=CC1C2F
InChIInChI=1S/C11H14FNO3/c1-11(2,3)16-10(15)13-7-5-4-6(8(7)12)9(13)14/h4-8H,1-3H3
InChIKeyNPGXIVFRXAIPMW-UHFFFAOYSA-N
XLogP1.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15837921
2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11355578
tert-butyl (3R,5S)-5-ethenyl-2-oxo-3-[(E)-3-trimethylsilylprop-1-enyl]pyrrolidine-1-carboxylate
CID 15507039
(1S,4R)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10910778
cis-2-Acetyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 11378591
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 11528673
(1R,4S)-tert-Butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11830665
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15319948
Butyl 3-oxo-2-azabicyclo(2,2,1)hept-5-ene-2-carboxylate
CID 18324625
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59671330
tert-butyl (1S,4R)-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 169171237
tert-butyl (1R,4R,7R)-7-bromo-3-oxo-6-(trifluoromethyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 169171262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 130003911) is tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2C=CC1C2F.
What is the InChIKey of tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NPGXIVFRXAIPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-11(2,3)16-10(15)13-7-5-4-6(8(7)12)9(13)14/h4-8H,1-3H3.
What are the key properties of tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 227.23 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 130003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).