tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate

C19H31NO2 — CID 102374960

IUPACtert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESC=CCC1N(C(=O)OC(C)(C)C)CCCCC12CC=CCC2
InChIInChI=1S/C19H31NO2/c1-5-11-16-19(12-7-6-8-13-19)14-9-10-15-20(16)17(21)22-18(2,3)4/h5-7,16H,1,8-15H2,2-4H3
InChIKeyRRFRRVGRIPTXGP-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate

tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (PubChem CID 102374960) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
PubChem CID102374960
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESC=CCC1N(C(=O)OC(C)(C)C)CCCCC12CC=CCC2
InChIInChI=1S/C19H31NO2/c1-5-11-16-19(12-7-6-8-13-19)14-9-10-15-20(16)17(21)22-18(2,3)4/h5-7,16H,1,8-15H2,2-4H3
InChIKeyRRFRRVGRIPTXGP-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (CID 102374960) is tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is C=CCC1N(C(=O)OC(C)(C)C)CCCCC12CC=CCC2.
What is the InChIKey of tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The InChIKey is RRFRRVGRIPTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-11-16-19(12-7-6-8-13-19)14-9-10-15-20(16)17(21)22-18(2,3)4/h5-7,16H,1,8-15H2,2-4H3.
What are the key properties of tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate has a molecular weight of 305.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-prop-2-enyl-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is sourced from PubChem (CID 102374960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).