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

C17H22N2O5S — CID 18594492

IUPACtert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-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(N3C(=O)CCCC3=O)[C@@H]2SC1
InChIInChI=1S/C17H22N2O5S/c1-9-8-25-15-13(18-10(20)6-5-7-11(18)21)14(22)19(15)12(9)16(23)24-17(2,3)4/h13,15H,5-8H2,1-4H3/t13?,15-/m0/s1
InChIKeyYQIMAGVCLZFWTA-WUJWULDRSA-N
MW366.44 g/mol
LogP1.42
Rot. Bonds2

About 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

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 (PubChem CID 18594492) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18594492
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Nametert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-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(N3C(=O)CCCC3=O)[C@@H]2SC1
InChIInChI=1S/C17H22N2O5S/c1-9-8-25-15-13(18-10(20)6-5-7-11(18)21)14(22)19(15)12(9)16(23)24-17(2,3)4/h13,15H,5-8H2,1-4H3/t13?,15-/m0/s1
InChIKeyYQIMAGVCLZFWTA-WUJWULDRSA-N
XLogP1.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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
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 (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18594490
tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56641345
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 (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 (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
tert-butyl (6S)-7-[[5-hydroxy-1-(oxan-2-yl)-4,5-dihydroimidazol-2-yl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18599633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C(=O)OC(C)(C)C)N2C(=O)C(N3C(=O)CCCC3=O)[C@@H]2SC1.
What is the InChIKey of 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?
The InChIKey is YQIMAGVCLZFWTA-WUJWULDRSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-9-8-25-15-13(18-10(20)6-5-7-11(18)21)14(22)19(15)12(9)16(23)24-17(2,3)4/h13,15H,5-8H2,1-4H3/t13?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.44 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18594492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).