tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

C12H17NO3 — CID 11528673

IUPACtert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-8(7-9)10(13)14/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyBVNTYOMNCKWQHK-DTWKUNHWSA-N
MW223.27 g/mol
LogP2.10
Rot. Bonds

About tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate

tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (PubChem CID 11528673) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
PubChem CID11528673
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-8(7-9)10(13)14/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m0/s1
InChIKeyBVNTYOMNCKWQHK-DTWKUNHWSA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.10
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 (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
(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 (2R)-2-ethenyl-5-oxopyrrolidine-1-carboxylate
CID 45113886
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 (3R,5S)-3-ethenyl-5-(2-methylpropyl)-2-oxopyrrolidine-1-carboxylate
CID 46176901
tert-butyl (1R,4S,5S)-4-bromo-7-oxo-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 90326994
tert-butyl (3R,5S)-5-ethenyl-2-oxo-3-[(Z)-3-trimethylsilylprop-1-enyl]pyrrolidine-1-carboxylate
CID 101079226
Tert-butyl 2-oxo-4-prop-2-enylpyrrolidine-1-carboxylate
CID 134881248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate (CID 11528673) is tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2CC=C[C@@H]1C2.
What is the InChIKey of tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
The InChIKey is BVNTYOMNCKWQHK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-8(7-9)10(13)14/h4,6,8-9H,5,7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate?
tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-6-carboxylate is sourced from PubChem (CID 11528673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).