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

C12H18N2O3 — CID 22817611

IUPACtert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCC[C@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-6-4-5-7-9(13)10(15)14(7)8/h6-7,9H,4-5,13H2,1-3H3/t7-,9-/m0/s1
InChIKeyUPAOOWHMKMYTER-CBAPKCEASA-N
MW238.29 g/mol
LogP0.54
Rot. Bonds1

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

tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22817611) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22817611
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nametert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCC[C@H]2[C@H](N)C(=O)N12
InChIInChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-6-4-5-7-9(13)10(15)14(7)8/h6-7,9H,4-5,13H2,1-3H3/t7-,9-/m0/s1
InChIKeyUPAOOWHMKMYTER-CBAPKCEASA-N
XLogP0.54
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22817611) is tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=CCC[C@H]2[C@H](N)C(=O)N12.
What is the InChIKey of tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UPAOOWHMKMYTER-CBAPKCEASA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)8-6-4-5-7-9(13)10(15)14(7)8/h6-7,9H,4-5,13H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7S)-7-amino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22817611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).