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

C15H18Cl2N2O4S — CID 70542393

IUPACtert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-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(NC(=O)CCl)[C@H]2S/C1=C\Cl
InChIInChI=1S/C15H18Cl2N2O4S/c1-7-8(5-16)24-13-10(18-9(20)6-17)12(21)19(13)11(7)14(22)23-15(2,3)4/h5,10,13H,6H2,1-4H3,(H,18,20)/b8-5-/t10?,13-/m1/s1
InChIKeyNGXXWGOKUPNDFB-SKQAYNNSSA-N
MW393.29 g/mol
LogP2.32
Rot. Bonds3

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

tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70542393) has the molecular formula C15H18Cl2N2O4S and a molecular weight of 393.29 g/mol. Its IUPAC name is tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70542393
Molecular FormulaC15H18Cl2N2O4S
Molecular Weight393.29 g/mol
Exact Mass392.04
IUPAC Nametert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-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(NC(=O)CCl)[C@H]2S/C1=C\Cl
InChIInChI=1S/C15H18Cl2N2O4S/c1-7-8(5-16)24-13-10(18-9(20)6-17)12(21)19(13)11(7)14(22)23-15(2,3)4/h5,10,13H,6H2,1-4H3,(H,18,20)/b8-5-/t10?,13-/m1/s1
InChIKeyNGXXWGOKUPNDFB-SKQAYNNSSA-N
XLogP2.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-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

Related Compounds

(6S)-4-(chloromethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57108103
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
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium bromide
CID 88638590
(4Z,6R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-4-[(2,2,2-trichloroacetyl)oxymethylidene]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70543700
tert-butyl (6S)-7-acetamido-3-(3-ethoxy-3-oxoprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54305250
2,2,2-trichloroethyl (4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70540899
(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975
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
(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150625185
tert-butyl (6S)-7-[(2-bromoacetyl)amino]-3-(4-methyl-1,3-dioxan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54453691
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70542393) is tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-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(NC(=O)CCl)[C@H]2S/C1=C\Cl.
What is the InChIKey of tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is NGXXWGOKUPNDFB-SKQAYNNSSA-N. The full InChI is InChI=1S/C15H18Cl2N2O4S/c1-7-8(5-16)24-13-10(18-9(20)6-17)12(21)19(13)11(7)14(22)23-15(2,3)4/h5,10,13H,6H2,1-4H3,(H,18,20)/b8-5-/t10?,13-/m1/s1.
What are the key properties of tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 393.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70542393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).