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

C21H19F3N2O3 — CID 171968015

IUPACbenzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1COC2
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)18-7-4-8-25-19(18)15-9-16-12-28-13-17(10-15)26(16)20(27)29-11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2
InChIKeyGRLBVLUPJBOEQN-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.29
Rot. Bonds3

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

benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968015) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968015
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Namebenzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1COC2
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)18-7-4-8-25-19(18)15-9-16-12-28-13-17(10-15)26(16)20(27)29-11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2
InChIKeyGRLBVLUPJBOEQN-UHFFFAOYSA-N
XLogP4.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968052
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-imidazo[1,2-a]pyridin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968602
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969037
benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969506
benzyl 7-(2-cyanopyrimidin-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969462
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-[[3-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967413

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968015) is benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ncccc3C(F)(F)F)CC1COC2.
What is the InChIKey of benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is GRLBVLUPJBOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)18-7-4-8-25-19(18)15-9-16-12-28-13-17(10-15)26(16)20(27)29-11-14-5-2-1-3-6-14/h1-9,16-17H,10-13H2.
What are the key properties of benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).