tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H21N3O6S2 — CID 154417434

IUPACtert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-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](NS(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C18H21N3O6S2/c1-10-9-28-16-13(15(22)20(16)14(10)17(23)27-18(2,3)4)19-29(26)12-7-5-11(6-8-12)21(24)25/h5-8,13,16,19H,9H2,1-4H3/t13-,16-,29?/m1/s1
InChIKeyWBUIMCGAQZWEQN-CCCCKEMESA-N
MW439.52 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154417434) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154417434
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Nametert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-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](NS(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2SC1
InChIInChI=1S/C18H21N3O6S2/c1-10-9-28-16-13(15(22)20(16)14(10)17(23)27-18(2,3)4)19-29(26)12-7-5-11(6-8-12)21(24)25/h5-8,13,16,19H,9H2,1-4H3/t13-,16-,29?/m1/s1
InChIKeyWBUIMCGAQZWEQN-CCCCKEMESA-N
XLogP2.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-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 (6S,7R)-3-methyl-7-[(2-nitrophenyl)sulfanylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57096078
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-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)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606550
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
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
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 (7R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14891908
tert-butyl (6R)-3-(acetyloxymethyl)-7-[(6-nitro-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70509131
tert-butyl (6S)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038297
tert-butyl (6R)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88819444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 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) is tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-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](NS(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WBUIMCGAQZWEQN-CCCCKEMESA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-10-9-28-16-13(15(22)20(16)14(10)17(23)27-18(2,3)4)19-29(26)12-7-5-11(6-8-12)21(24)25/h5-8,13,16,19H,9H2,1-4H3/t13-,16-,29?/m1/s1.
What are the key properties of tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-methyl-7-[(4-nitrophenyl)sulfinylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154417434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).