tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C12H16N2O4S — CID 54481333

IUPACtert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCS[C@H]2C(NC=O)C(=O)N12
InChIInChI=1S/C12H16N2O4S/c1-12(2,3)18-11(17)7-4-5-19-10-8(13-6-15)9(16)14(7)10/h4,6,8,10H,5H2,1-3H3,(H,13,15)/t8?,10-/m0/s1
InChIKeyXPEQGEJHOWACTI-HTLJXXAVSA-N
MW284.34 g/mol
LogP0.24
Rot. Bonds3

About tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54481333) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54481333
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Nametert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=CCS[C@H]2C(NC=O)C(=O)N12
InChIInChI=1S/C12H16N2O4S/c1-12(2,3)18-11(17)7-4-5-19-10-8(13-6-15)9(16)14(7)10/h4,6,8,10H,5H2,1-3H3,(H,13,15)/t8?,10-/m0/s1
InChIKeyXPEQGEJHOWACTI-HTLJXXAVSA-N
XLogP0.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (6S)-7-formamido-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

tert-butyl (6S,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54315863
tert-butyl (6R,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70504404
tert-butyl (6S,7R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54157412
tert-butyl (6R,7S)-3-[acetyloxy-[(2-amino-2-phenylacetyl)amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56609539
tert-butyl (6R,7R)-3-[acetyloxy-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]methyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599208
methyl (6R,7R)-3-ethyl-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboperoxoate
CID 145324204
benzhydryl (6S)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88671657
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88712596
(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54010365
2,2-dimethylpropanoyloxymethyl (6S,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)but-2-enoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54179051
benzhydryl 7-[[(Z)-3-cyclopentyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10417199
(6R)-7-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88690632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54481333) is tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=CCS[C@H]2C(NC=O)C(=O)N12.
What is the InChIKey of tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is XPEQGEJHOWACTI-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2,3)18-11(17)7-4-5-19-10-8(13-6-15)9(16)14(7)10/h4,6,8,10H,5H2,1-3H3,(H,13,15)/t8?,10-/m0/s1.
What are the key properties of tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54481333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).