tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate

C16H23NO3 — CID 11054980

IUPACtert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]3CCCC[C@H]1[C@@H]23
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-9-10-8-13(18)11-6-4-5-7-12(17)14(10)11/h8,11-12,14H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyKRQISFFYRAYZNV-DYEKYZERSA-N
MW277.36 g/mol
LogP2.92
Rot. Bonds

About tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate

tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate (PubChem CID 11054980) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate
PubChem CID11054980
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]3CCCC[C@H]1[C@@H]23
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-9-10-8-13(18)11-6-4-5-7-12(17)14(10)11/h8,11-12,14H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyKRQISFFYRAYZNV-DYEKYZERSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate (CID 11054980) is tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CC(=O)[C@H]3CCCC[C@H]1[C@@H]23.
What is the InChIKey of tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate?
The InChIKey is KRQISFFYRAYZNV-DYEKYZERSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-9-10-8-13(18)11-6-4-5-7-12(17)14(10)11/h8,11-12,14H,4-7,9H2,1-3H3/t11-,12+,14+/m1/s1.
What are the key properties of tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate?
tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,7S,12R)-6-oxo-2-azatricyclo[5.4.1.04,12]dodec-4-ene-2-carboxylate is sourced from PubChem (CID 11054980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).