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

C17H24F3NO2 — CID 171973089

IUPACtert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CCC2
InChIInChI=1S/C17H24F3NO2/c1-17(2,3)23-16(22)21-12-5-4-6-13(21)10-11(9-12)7-8-14(18)15(19)20/h9,12-13H,4-8,10H2,1-3H3
InChIKeyJICINYGLEJHWGK-UHFFFAOYSA-N
MW331.38 g/mol
LogP5.33
Rot. Bonds3

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

tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973089) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973089
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CCC2
InChIInChI=1S/C17H24F3NO2/c1-17(2,3)23-16(22)21-12-5-4-6-13(21)10-11(9-12)7-8-14(18)15(19)20/h9,12-13H,4-8,10H2,1-3H3
InChIKeyJICINYGLEJHWGK-UHFFFAOYSA-N
XLogP5.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 66803251
CID 66803251
CID 118008373
CID 118008373
CID 126758793
CID 126758793
CID 153386764
CID 153386764
CID 156749688
CID 156749688
CID 164752483
CID 164752483
CID 178988845
CID 178988845
CID 132527059
CID 132527059
CID 162567481
CID 162567481
CID 171973080
CID 171973080
CID 171973088
CID 171973088
CID 171973120
CID 171973120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973089) is tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1CCC2.
What is the InChIKey of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is JICINYGLEJHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-17(2,3)23-16(22)21-12-5-4-6-13(21)10-11(9-12)7-8-14(18)15(19)20/h9,12-13H,4-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 5.33, 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)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).