benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H21F4NO3 — CID 171963737

IUPACbenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C22H21F4NO3/c23-19-17(7-4-8-18(19)22(24,25)26)21(29)11-15-9-10-16(12-21)27(15)20(28)30-13-14-5-2-1-3-6-14/h1-8,15-16,29H,9-13H2
InChIKeyZSNASJWXVWUMBL-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.00
Rot. Bonds3

About benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171963737) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171963737
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Namebenzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C22H21F4NO3/c23-19-17(7-4-8-18(19)22(24,25)26)21(29)11-15-9-10-16(12-21)27(15)20(28)30-13-14-5-2-1-3-6-14/h1-8,15-16,29H,9-13H2
InChIKeyZSNASJWXVWUMBL-UHFFFAOYSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963748
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-[2-(difluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961902
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
benzyl 7-hydroxy-7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954385
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
benzyl 3-[5-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954191
benzyl 3-[4-(cyanomethyl)-2-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954216

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171963737) is benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZSNASJWXVWUMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3/c23-19-17(7-4-8-18(19)22(24,25)26)21(29)11-15-9-10-16(12-21)27(15)20(28)30-13-14-5-2-1-3-6-14/h1-8,15-16,29H,9-13H2.
What are the key properties of benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 423.41 g/mol, XLogP of 5.00, 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-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171963737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).