tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C18H21F3N2O3 — CID 171970341

IUPACtert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccnc3C(F)(F)F)CC1COC2
InChIInChI=1S/C18H21F3N2O3/c1-17(2,3)26-16(24)23-12-7-11(8-13(23)10-25-9-12)14-5-4-6-22-15(14)18(19,20)21/h4-7,12-13H,8-10H2,1-3H3
InChIKeyYXEMDQDIDMQURN-UHFFFAOYSA-N
MW370.37 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970341) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970341
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccnc3C(F)(F)F)CC1COC2
InChIInChI=1S/C18H21F3N2O3/c1-17(2,3)26-16(24)23-12-7-11(8-13(23)10-25-9-12)14-5-4-6-22-15(14)18(19,20)21/h4-7,12-13H,8-10H2,1-3H3
InChIKeyYXEMDQDIDMQURN-UHFFFAOYSA-N
XLogP3.89
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970346
tert-butyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971987
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970682
tert-butyl 7-[4-fluoro-2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968835
tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969880
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972231
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970341) is tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccnc3C(F)(F)F)CC1COC2.
What is the InChIKey of tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is YXEMDQDIDMQURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-17(2,3)26-16(24)23-12-7-11(8-13(23)10-25-9-12)14-5-4-6-22-15(14)18(19,20)21/h4-7,12-13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).