tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate

C11H15NO3 — CID 91273451

IUPACtert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=CC[C@H]1C2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyVVUDHTAMUOLQFL-QMMMGPOBSA-N
MW209.24 g/mol
LogP1.85
Rot. Bonds

About tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate

tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate (PubChem CID 91273451) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
PubChem CID91273451
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2=CC[C@H]1C2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyVVUDHTAMUOLQFL-QMMMGPOBSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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 2-[(E)-3-oxooct-1-enyl]pyrrolidine-1-carboxylate
CID 21516718
Tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
CID 54413523
Tert-butyl 2-(3-oxooct-1-enyl)pyrrolidine-1-carboxylate
CID 57042113
(6R,7S)-2-Boc-2-aza-bicyclo[2.2.1]hept-5-EN-3-one
CID 68257580
(1S)-2-acetyl-2-azabicyclo[2.2.1]hept-4-en-3-one
CID 91425949
tert-butyl (1S,4S)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 91987650
tert-butyl (3E)-3-ethylidene-2-oxo-4,6a-dihydro-3aH-cyclopenta[b]pyrrole-1-carboxylate
CID 118350200

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate (CID 91273451) is tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2=CC[C@H]1C2.
What is the InChIKey of tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The InChIKey is VVUDHTAMUOLQFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4,8H,5-6H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-3-oxo-2-azabicyclo[2.2.1]hept-4-ene-2-carboxylate is sourced from PubChem (CID 91273451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).