ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate

C19H24F3NO2 — CID 141310606

IUPACethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3cccc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C19H24F3NO2/c1-2-25-17(24)18-8-4-6-15(10-18)12-23(13-18)11-14-5-3-7-16(9-14)19(20,21)22/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3
InChIKeyKXVBPWLADWPXKL-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate

ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate (PubChem CID 141310606) has the molecular formula C19H24F3NO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
PubChem CID141310606
Molecular FormulaC19H24F3NO2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate
SMILESCCOC(=O)C12CCCC(CN(Cc3cccc(C(F)(F)F)c3)C1)C2
InChIInChI=1S/C19H24F3NO2/c1-2-25-17(24)18-8-4-6-15(10-18)12-23(13-18)11-14-5-3-7-16(9-14)19(20,21)22/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3
InChIKeyKXVBPWLADWPXKL-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate (CID 141310606) is ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate is CCOC(=O)C12CCCC(CN(Cc3cccc(C(F)(F)F)c3)C1)C2.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
The InChIKey is KXVBPWLADWPXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO2/c1-2-25-17(24)18-8-4-6-15(10-18)12-23(13-18)11-14-5-3-7-16(9-14)19(20,21)22/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3.
What are the key properties of ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate?
ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate has a molecular weight of 355.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.3.1]nonane-1-carboxylate is sourced from PubChem (CID 141310606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).