(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one

C12H15NO2 — CID 138979506

IUPAC(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C[C@H]1C[C@@H](/C=C/C(C)=O)[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C12H15NO2/c1-3-8-6-9(5-4-7(2)14)11-10(8)12(15)13-11/h3-5,8-11H,1,6H2,2H3,(H,13,15)/b5-4+/t8-,9+,10+,11-/m0/s1
InChIKeyZYCKFNKRSCZOSS-JPEXKCLGSA-N
MW205.26 g/mol
LogP1.07
Rot. Bonds3

About (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one

(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 138979506) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID138979506
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
SMILESC=C[C@H]1C[C@@H](/C=C/C(C)=O)[C@@H]2NC(=O)[C@@H]21
InChIInChI=1S/C12H15NO2/c1-3-8-6-9(5-4-7(2)14)11-10(8)12(15)13-11/h3-5,8-11H,1,6H2,2H3,(H,13,15)/b5-4+/t8-,9+,10+,11-/m0/s1
InChIKeyZYCKFNKRSCZOSS-JPEXKCLGSA-N
XLogP1.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one (CID 138979506) is (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one is C=C[C@H]1C[C@@H](/C=C/C(C)=O)[C@@H]2NC(=O)[C@@H]21.
What is the InChIKey of (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZYCKFNKRSCZOSS-JPEXKCLGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-8-6-9(5-4-7(2)14)11-10(8)12(15)13-11/h3-5,8-11H,1,6H2,2H3,(H,13,15)/b5-4+/t8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one?
(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 205.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 138979506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).