[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C15H20N2O5 — CID 87515048

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)ONC(=O)OC(C)(C)C)N2C(=O)CC2CC1
InChIInChI=1S/C15H20N2O5/c1-5-9-6-7-10-8-11(18)17(10)12(9)13(19)22-16-14(20)21-15(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,20)
InChIKeyWEZNLHLIFVMYEJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.80
Rot. Bonds2

About [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 87515048) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID87515048
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CC1=C(C(=O)ONC(=O)OC(C)(C)C)N2C(=O)CC2CC1
InChIInChI=1S/C15H20N2O5/c1-5-9-6-7-10-8-11(18)17(10)12(9)13(19)22-16-14(20)21-15(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,20)
InChIKeyWEZNLHLIFVMYEJ-UHFFFAOYSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 87515048) is [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)ONC(=O)OC(C)(C)C)N2C(=O)CC2CC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WEZNLHLIFVMYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-5-9-6-7-10-8-11(18)17(10)12(9)13(19)22-16-14(20)21-15(2,3)4/h5,10H,1,6-8H2,2-4H3,(H,16,20).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] 3-ethenyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 87515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).