tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H21F3N2O3 — CID 171968563

IUPACtert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(C#N)c(C(F)(F)F)c3)CC1COC2
InChIInChI=1S/C20H21F3N2O3/c1-19(2,3)28-18(26)25-15-6-14(7-16(25)11-27-10-15)12-4-5-13(9-24)17(8-12)20(21,22)23/h4-6,8,15-16H,7,10-11H2,1-3H3
InChIKeyZHWDAVONZXZIAX-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968563) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968563
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Nametert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccc(C#N)c(C(F)(F)F)c3)CC1COC2
InChIInChI=1S/C20H21F3N2O3/c1-19(2,3)28-18(26)25-15-6-14(7-16(25)11-27-10-15)12-4-5-13(9-24)17(8-12)20(21,22)23/h4-6,8,15-16H,7,10-11H2,1-3H3
InChIKeyZHWDAVONZXZIAX-UHFFFAOYSA-N
XLogP4.37
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971906
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
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-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-(4-cyano-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970698
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-dibenzofuran-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967753
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-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970341
4-[9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl]-3-nitrobenzoic acid
CID 171968558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968563) is tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccc(C#N)c(C(F)(F)F)c3)CC1COC2.
What is the InChIKey of tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is ZHWDAVONZXZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-19(2,3)28-18(26)25-15-6-14(7-16(25)11-27-10-15)12-4-5-13(9-24)17(8-12)20(21,22)23/h4-6,8,15-16H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).