tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C16H24F3NO3 — CID 171973080

IUPACtert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1COC2
InChIInChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-12-7-11(5-4-6-16(17,18)19)8-13(20)10-22-9-12/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyBHHPCKGOGQMDKK-UHFFFAOYSA-N
MW335.37 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973080) has the molecular formula C16H24F3NO3 and a molecular weight of 335.37 g/mol. Its IUPAC name is tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973080
Molecular FormulaC16H24F3NO3
Molecular Weight335.37 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1COC2
InChIInChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-12-7-11(5-4-6-16(17,18)19)8-13(20)10-22-9-12/h7,12-13H,4-6,8-10H2,1-3H3
InChIKeyBHHPCKGOGQMDKK-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973080) is tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCCC(F)(F)F)CC1COC2.
What is the InChIKey of tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is BHHPCKGOGQMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO3/c1-15(2,3)23-14(21)20-12-7-11(5-4-6-16(17,18)19)8-13(20)10-22-9-12/h7,12-13H,4-6,8-10H2,1-3H3.
What are the key properties of tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 335.37 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).