tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H15ClN4O3 — CID 12878902

IUPACtert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Cl)CC[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N12
InChIInChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)9-6(13)4-5-7-8(15-16-14)10(18)17(7)9/h7-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyLZGFEINYTIOCOA-HTQZYQBOSA-N
MW298.73 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12878902) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID12878902
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Nametert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(Cl)CC[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N12
InChIInChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)9-6(13)4-5-7-8(15-16-14)10(18)17(7)9/h7-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyLZGFEINYTIOCOA-HTQZYQBOSA-N
XLogP2.46
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12878902) is tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(Cl)CC[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N12.
What is the InChIKey of tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is LZGFEINYTIOCOA-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c1-12(2,3)20-11(19)9-6(13)4-5-7-8(15-16-14)10(18)17(7)9/h7-8H,4-5H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-azido-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12878902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).