tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C12H16F3NO2 — CID 153386764

IUPACtert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(C(F)(F)F)[C@@H]1CC2
InChIInChI=1S/C12H16F3NO2/c1-11(2,3)18-10(17)16-7-4-5-9(16)8(6-7)12(13,14)15/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyVHPLVVDGNRIPLZ-APPZFPTMSA-N
MW263.26 g/mol
LogP3.26
Rot. Bonds

About tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 153386764) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID153386764
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Nametert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(C(F)(F)F)[C@@H]1CC2
InChIInChI=1S/C12H16F3NO2/c1-11(2,3)18-10(17)16-7-4-5-9(16)8(6-7)12(13,14)15/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyVHPLVVDGNRIPLZ-APPZFPTMSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.26
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 (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 2,3-bis(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 12936167
Tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 20669026
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 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 153386764) is tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C=C(C(F)(F)F)[C@@H]1CC2.
What is the InChIKey of tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is VHPLVVDGNRIPLZ-APPZFPTMSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-11(2,3)18-10(17)16-7-4-5-9(16)8(6-7)12(13,14)15/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 263.26 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 153386764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).