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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Related Compounds

Tert-butyl 7-(4,4,4-trifluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973080
Tert-butyl 7-(3,3,3-trifluoroprop-1-en-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973108
Tert-butyl 7-(5-fluoropentyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973109
Tert-butyl 7-(4-fluorobutyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171974260
Tert-butyl 7-(3-ethoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951439
Tert-butyl 7-(3-methoxy-3-oxopropylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951488
Tert-butyl 7-propylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951585
Tert-butyl 7-ethylidene-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951606
Tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967369
Tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968502
Tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969469
Tert-butyl 7-undec-10-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969470

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).