[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C12H17NO3 — CID 143920445

IUPAC[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C/C(=C\C)COC(=O)N1CCC2OC2C1
InChIInChI=1S/C12H17NO3/c1-3-9(4-2)8-15-12(14)13-6-5-10-11(7-13)16-10/h3-4,10-11H,1,5-8H2,2H3/b9-4+
InChIKeyYMVWFWVDRDMJBM-RUDMXATFSA-N
MW223.27 g/mol
LogP1.73
Rot. Bonds3

About [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143920445) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143920445
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C/C(=C\C)COC(=O)N1CCC2OC2C1
InChIInChI=1S/C12H17NO3/c1-3-9(4-2)8-15-12(14)13-6-5-10-11(7-13)16-10/h3-4,10-11H,1,5-8H2,2H3/b9-4+
InChIKeyYMVWFWVDRDMJBM-RUDMXATFSA-N
XLogP1.73
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 143920445) is [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is C=C/C(=C\C)COC(=O)N1CCC2OC2C1.
What is the InChIKey of [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YMVWFWVDRDMJBM-RUDMXATFSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-9(4-2)8-15-12(14)13-6-5-10-11(7-13)16-10/h3-4,10-11H,1,5-8H2,2H3/b9-4+.
What are the key properties of [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
[(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethenylbut-2-enyl] 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143920445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).