tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C13H20N2O3 — CID 22817623

IUPACtert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H]1C=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](N)[C@@H]2C1
InChIInChI=1S/C13H20N2O3/c1-7-5-8-10(14)11(16)15(8)9(6-7)12(17)18-13(2,3)4/h6-8,10H,5,14H2,1-4H3/t7-,8-,10+/m0/s1
InChIKeyIEWFEFRYQCYCSX-OYNCUSHFSA-N
MW252.31 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22817623) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22817623
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC[C@@H]1C=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](N)[C@@H]2C1
InChIInChI=1S/C13H20N2O3/c1-7-5-8-10(14)11(16)15(8)9(6-7)12(17)18-13(2,3)4/h6-8,10H,5,14H2,1-4H3/t7-,8-,10+/m0/s1
InChIKeyIEWFEFRYQCYCSX-OYNCUSHFSA-N
XLogP0.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4S,6S,7R)-7-amino-4-methyl-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 (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22817623) is tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@@H]1C=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](N)[C@@H]2C1.
What is the InChIKey of tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is IEWFEFRYQCYCSX-OYNCUSHFSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7-5-8-10(14)11(16)15(8)9(6-7)12(17)18-13(2,3)4/h6-8,10H,5,14H2,1-4H3/t7-,8-,10+/m0/s1.
What are the key properties of tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,6S,7R)-7-amino-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22817623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).