tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H22F3NO2 — CID 171973122

IUPACtert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CC2
InChIInChI=1S/C16H22F3NO2/c1-16(2,3)22-15(21)20-11-5-6-12(20)9-10(8-11)4-7-13(17)14(18)19/h8,11-12H,4-7,9H2,1-3H3
InChIKeyZIDRQJNXAJFWJS-UHFFFAOYSA-N
MW317.35 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171973122) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171973122
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Nametert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CC2
InChIInChI=1S/C16H22F3NO2/c1-16(2,3)22-15(21)20-11-5-6-12(20)9-10(8-11)4-7-13(17)14(18)19/h8,11-12H,4-7,9H2,1-3H3
InChIKeyZIDRQJNXAJFWJS-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 54.94
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-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171973122) is tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is ZIDRQJNXAJFWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-16(2,3)22-15(21)20-11-5-6-12(20)9-10(8-11)4-7-13(17)14(18)19/h8,11-12H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171973122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).