benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H23F4NO3 — CID 171963748

IUPACbenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C23H23F4NO3/c24-20-18(10-5-11-19(20)23(25,26)27)22(30)12-16-8-4-9-17(13-22)28(16)21(29)31-14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-17,30H,4,8-9,12-14H2
InChIKeyHKWUGWNUXSNFFX-UHFFFAOYSA-N
MW437.43 g/mol
LogP5.39
Rot. Bonds3

About benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963748) has the molecular formula C23H23F4NO3 and a molecular weight of 437.43 g/mol. Its IUPAC name is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963748
Molecular FormulaC23H23F4NO3
Molecular Weight437.43 g/mol
Exact Mass437.16
IUPAC Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C23H23F4NO3/c24-20-18(10-5-11-19(20)23(25,26)27)22(30)12-16-8-4-9-17(13-22)28(16)21(29)31-14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-17,30H,4,8-9,12-14H2
InChIKeyHKWUGWNUXSNFFX-UHFFFAOYSA-N
XLogP5.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963737
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967473
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954052
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964623
benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956566
benzyl 3-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963748) is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HKWUGWNUXSNFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4NO3/c24-20-18(10-5-11-19(20)23(25,26)27)22(30)12-16-8-4-9-17(13-22)28(16)21(29)31-14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-17,30H,4,8-9,12-14H2.
What are the key properties of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 437.43 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).