tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

C21H25NO6S — CID 90069201

IUPACtert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESC=C(C)C(=O)O[C@@H](C)O/C=C1/C(=O)N(C(=O)OC(C)(C)C)[C@@H]2c3ccsc3C[C@H]12
InChIInChI=1S/C21H25NO6S/c1-11(2)19(24)27-12(3)26-10-15-14-9-16-13(7-8-29-16)17(14)22(18(15)23)20(25)28-21(4,5)6/h7-8,10,12,14,17H,1,9H2,2-6H3/b15-10+/t12-,14+,17+/m0/s1
InChIKeyQFXAOWPIFVHMNF-LATNVOBOSA-N
MW419.50 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (PubChem CID 90069201) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
PubChem CID90069201
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Nametert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate
SMILESC=C(C)C(=O)O[C@@H](C)O/C=C1/C(=O)N(C(=O)OC(C)(C)C)[C@@H]2c3ccsc3C[C@H]12
InChIInChI=1S/C21H25NO6S/c1-11(2)19(24)27-12(3)26-10-15-14-9-16-13(7-8-29-16)17(14)22(18(15)23)20(25)28-21(4,5)6/h7-8,10,12,14,17H,1,9H2,2-6H3/b15-10+/t12-,14+,17+/m0/s1
InChIKeyQFXAOWPIFVHMNF-LATNVOBOSA-N
XLogP4.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The IUPAC name of tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate (CID 90069201) is tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The canonical SMILES for tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is C=C(C)C(=O)O[C@@H](C)O/C=C1/C(=O)N(C(=O)OC(C)(C)C)[C@@H]2c3ccsc3C[C@H]12.
What is the InChIKey of tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
The InChIKey is QFXAOWPIFVHMNF-LATNVOBOSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-11(2)19(24)27-12(3)26-10-15-14-9-16-13(7-8-29-16)17(14)22(18(15)23)20(25)28-21(4,5)6/h7-8,10,12,14,17H,1,9H2,2-6H3/b15-10+/t12-,14+,17+/m0/s1.
What are the key properties of tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate?
tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5E,6R)-5-[[(1S)-1-(2-methylprop-2-enoyloxy)ethoxy]methylidene]-4-oxo-9-thia-3-azatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate is sourced from PubChem (CID 90069201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).