tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H18F3NO2 — CID 118008373

IUPACtert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-10H,4-5,7H2,1-3H3
InChIKeyBDGMZXPIAPPMMM-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.65
Rot. Bonds

About tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 118008373) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID118008373
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2
InChIInChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-10H,4-5,7H2,1-3H3
InChIKeyBDGMZXPIAPPMMM-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 73001265
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
tert-butyl (S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylate
CID 86666685
tert-butyl (S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 86666687
tert-butyl (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylate
CID 88544093
Tert-butyl 2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
CID 91325166
Tert-butyl 2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 91502677
tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
CID 123990485
2,2,2-trifluoroethyl (2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidine-1-carboxylate
CID 130357112
8-[(2-Methylpropan-2-yl)oxymethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 134475045
2,2,2-Trifluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137444289

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 118008373) is tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(C(F)(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is BDGMZXPIAPPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-12(2,3)19-11(18)17-9-4-5-10(17)7-8(6-9)13(14,15)16/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 277.29 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 118008373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).