tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate

C18H19NO5 — CID 5470110

IUPACtert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
SMILESCC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C18H19NO5/c1-12(20)23-14-11-9-7-5-6-8-10-13-15(14)19(16(13)21)17(22)24-18(2,3)4/h5,7,13-15H,10H2,1-4H3/b7-5-/t13-,14-,15+/m0/s1
InChIKeyISRXILAUXSHNIP-TUNKGPMQSA-N
MW329.35 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate

tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate (PubChem CID 5470110) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
PubChem CID5470110
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nametert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate
SMILESCC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C18H19NO5/c1-12(20)23-14-11-9-7-5-6-8-10-13-15(14)19(16(13)21)17(22)24-18(2,3)4/h5,7,13-15H,10H2,1-4H3/b7-5-/t13-,14-,15+/m0/s1
InChIKeyISRXILAUXSHNIP-TUNKGPMQSA-N
XLogP1.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate?
The IUPAC name of tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate (CID 5470110) is tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate?
The canonical SMILES for tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate is CC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate?
The InChIKey is ISRXILAUXSHNIP-TUNKGPMQSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(20)23-14-11-9-7-5-6-8-10-13-15(14)19(16(13)21)17(22)24-18(2,3)4/h5,7,13-15H,10H2,1-4H3/b7-5-/t13-,14-,15+/m0/s1.
What are the key properties of tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate?
tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5Z,9S,10R)-9-acetyloxy-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyne-11-carboxylate is sourced from PubChem (CID 5470110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).