benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H23F3N2O3 — CID 171954525

IUPACbenzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)17-9-16(12-26-13-17)21(29)10-18-7-4-8-19(11-21)27(18)20(28)30-14-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,18-19,29H,4,7-8,10-11,14H2
InChIKeyIERLMAJAUQASBS-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.64
Rot. Bonds3

About benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171954525) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171954525
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Namebenzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H23F3N2O3/c23-22(24,25)17-9-16(12-26-13-17)21(29)10-18-7-4-8-19(11-21)27(18)20(28)30-14-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,18-19,29H,4,7-8,10-11,14H2
InChIKeyIERLMAJAUQASBS-UHFFFAOYSA-N
XLogP4.64
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956566
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958340
benzyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956680
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963748
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951757
benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961056

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171954525) is benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc(C(F)(F)F)c1)C2.
What is the InChIKey of benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IERLMAJAUQASBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c23-22(24,25)17-9-16(12-26-13-17)21(29)10-18-7-4-8-19(11-21)27(18)20(28)30-14-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,18-19,29H,4,7-8,10-11,14H2.
What are the key properties of benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171954525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).