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

C16H22F3NO3 — CID 171973081

IUPACtert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1COC2
InChIInChI=1S/C16H22F3NO3/c1-16(2,3)23-15(21)20-11-6-10(4-5-13(17)14(18)19)7-12(20)9-22-8-11/h6,11-12H,4-5,7-9H2,1-3H3
InChIKeyYMOGRUUEXKYLEB-UHFFFAOYSA-N
MW333.35 g/mol
LogP4.18
Rot. Bonds3

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

tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171973081) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171973081
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Nametert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1COC2
InChIInChI=1S/C16H22F3NO3/c1-16(2,3)23-15(21)20-11-6-10(4-5-13(17)14(18)19)7-12(20)9-22-8-11/h6,11-12H,4-5,7-9H2,1-3H3
InChIKeyYMOGRUUEXKYLEB-UHFFFAOYSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 54.18
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-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171973081) is tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCC(F)=C(F)F)CC1COC2.
What is the InChIKey of tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is YMOGRUUEXKYLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-16(2,3)23-15(21)20-11-6-10(4-5-13(17)14(18)19)7-12(20)9-22-8-11/h6,11-12H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171973081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).