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'}

Analyze tert-butyl 3-(4,4,4-trifluorobutyl)-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

Tert-butyl 4-(3,3,3-trifluoropropylidene)piperidine-1-carboxylate
CID 66803251
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373
tert-Butyl 4-(2,2,2-trifluoroethylidene)piperidine-1-carboxylate
CID 126758793
tert-butyl (1S,4R)-2-(trifluoromethyl)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 153386764
tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate
CID 156749688
tert-Butyl 6-(4,4-difluorocyclohex-1-en-1-yl)-3,4-dihydropyridine-1(2H)-carboxylate
CID 164752483
Tert-butyl 3,3-difluoro-2-prop-2-enylpiperidine-1-carboxylate
CID 178988845
Tert-butyl 2,3-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 132527059
tert-butyl (2R)-4-methylidene-2-(trifluoromethyl)piperidine-1-carboxylate
CID 162567481
Tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973080
Tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973089
Tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120

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).