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

C12H17ClN2O3 — CID 12878905

IUPACtert-butyl (6R,7R)-7-amino-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)C(=O)N12
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)18-11(17)9-6(13)4-5-7-8(14)10(16)15(7)9/h7-8H,4-5,14H2,1-3H3/t7-,8-/m1/s1
InChIKeyFTJMJGJCBGXCML-HTQZYQBOSA-N
MW272.73 g/mol
LogP1.11
Rot. Bonds1

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

tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 12878905) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID12878905
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Nametert-butyl (6R,7R)-7-amino-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)C(=O)N12
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)18-11(17)9-6(13)4-5-7-8(14)10(16)15(7)9/h7-8H,4-5,14H2,1-3H3/t7-,8-/m1/s1
InChIKeyFTJMJGJCBGXCML-HTQZYQBOSA-N
XLogP1.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 12878905) is tert-butyl (6R,7R)-7-amino-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-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-7-amino-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)C(=O)N12.
What is the InChIKey of tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FTJMJGJCBGXCML-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-12(2,3)18-11(17)9-6(13)4-5-7-8(14)10(16)15(7)9/h7-8H,4-5,14H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 272.73 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-7-amino-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 12878905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).