tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C17H26F3NO2 — CID 171973088

IUPACtert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CCC2
InChIInChI=1S/C17H26F3NO2/c1-16(2,3)23-15(22)21-13-7-4-8-14(21)11-12(10-13)6-5-9-17(18,19)20/h10,13-14H,4-9,11H2,1-3H3
InChIKeyFEGUKMIRIOSMEX-UHFFFAOYSA-N
MW333.39 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973088) has the molecular formula C17H26F3NO2 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973088
Molecular FormulaC17H26F3NO2
Molecular Weight333.39 g/mol
Exact Mass333.19
IUPAC Nametert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CCC2
InChIInChI=1S/C17H26F3NO2/c1-16(2,3)23-15(22)21-13-7-4-8-14(21)11-12(10-13)6-5-9-17(18,19)20/h10,13-14H,4-9,11H2,1-3H3
InChIKeyFEGUKMIRIOSMEX-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 55.21
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 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973088) is tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1CCC2.
What is the InChIKey of tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is FEGUKMIRIOSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO2/c1-16(2,3)23-15(22)21-13-7-4-8-14(21)11-12(10-13)6-5-9-17(18,19)20/h10,13-14H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).