tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C18H23NO2 — CID 139796964

IUPACtert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H23NO2/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16H,6-7H2,1-3H3
InChIKeyAHEIPRGXNAPRQR-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139796964) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139796964
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nametert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C(C#N)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H23NO2/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16H,6-7H2,1-3H3
InChIKeyAHEIPRGXNAPRQR-UHFFFAOYSA-N
XLogP3.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139796964) is tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1C(C#N)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is AHEIPRGXNAPRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-18(2,3)21-17(20)16-12-7-11(13(16)8-19)14-9-4-5-10(6-9)15(12)14/h4-5,9-16H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139796964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).