tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H21N3O5S2 — CID 57096078

IUPACtert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NSc3ccccc3[N+](=O)[O-])[C@@H]2SC1
InChIInChI=1S/C18H21N3O5S2/c1-10-9-27-16-13(19-28-12-8-6-5-7-11(12)21(24)25)15(22)20(16)14(10)17(23)26-18(2,3)4/h5-8,13,16,19H,9H2,1-4H3/t13-,16+/m1/s1
InChIKeyVQWLMCIYANMIPU-CJNGLKHVSA-N
MW423.52 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57096078) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID57096078
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Nametert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NSc3ccccc3[N+](=O)[O-])[C@@H]2SC1
InChIInChI=1S/C18H21N3O5S2/c1-10-9-27-16-13(19-28-12-8-6-5-7-11(12)21(24)25)15(22)20(16)14(10)17(23)26-18(2,3)4/h5-8,13,16,19H,9H2,1-4H3/t13-,16+/m1/s1
InChIKeyVQWLMCIYANMIPU-CJNGLKHVSA-N
XLogP3.09
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154417434
tert-butyl (6R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70633200
tert-butyl (6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606550
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl (7R)-3-methyl-7-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891921
tert-butyl (6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615880
tert-butyl (6R,7R)-3-[(1R)-1-hydroxy-2,2-dimethylbut-3-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10917711
tert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18594492

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57096078) is tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NSc3ccccc3[N+](=O)[O-])[C@@H]2SC1.
What is the InChIKey of tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VQWLMCIYANMIPU-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-10-9-27-16-13(19-28-12-8-6-5-7-11(12)21(24)25)15(22)20(16)14(10)17(23)26-18(2,3)4/h5-8,13,16,19H,9H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57096078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).