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

C18H23NO2 — CID 139805801

IUPACtert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H23NO2/c1-17(2,3)21-16(20)18(9-19)8-12-7-13(18)15-11-5-4-10(6-11)14(12)15/h4-5,10-15H,6-8H2,1-3H3
InChIKeyZXYOSTPUBJBCJR-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.32
Rot. Bonds1

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

tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139805801) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139805801
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nametert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(C#N)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C18H23NO2/c1-17(2,3)21-16(20)18(9-19)8-12-7-13(18)15-11-5-4-10(6-11)14(12)15/h4-5,10-15H,6-8H2,1-3H3
InChIKeyZXYOSTPUBJBCJR-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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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Related Compounds

tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23593422
tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
CID 139797200
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 140513953
methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 146653346
[chloro-bis(prop-2-enyl)silyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 140513944

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139805801) is tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(C)(C)OC(=O)C1(C#N)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is ZXYOSTPUBJBCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(2,3)21-16(20)18(9-19)8-12-7-13(18)15-11-5-4-10(6-11)14(12)15/h4-5,10-15H,6-8H2,1-3H3.
What are the key properties of tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139805801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).